Chemistry Books

Book SynopsisFocusing on an important class of compounds in organic synthesis, this text features contributions by leading experts, and delivers the quality expected from the Patai Series. .Table of Contents1. Some intrinsic features of hydroxylamines, oximes and hydroxamic acids: Integration of theory and experiment (Peter Politzer and Jane S. Murray). 2. Structural analysis of hydroxylamines, oximes and hydroxamic acids: Trends and patterns (Peter Politzer and Jane S. Murray). 3. The organic thermochemistry of hydroxylamines, oximes, hydroxamic acids and their derivatives (Suzanne W. Slayden and Joel F. Liebman). 4. NMR spectra of hydroxylamines, oximes and hydroxamic acids (Peter Rudolf Seidl and Jacques Fernandes Dias). 5. Synthesis of hydroxylamines (Artem Melman). 6. Synthesis of oximes and hydroxamic acids (Andrea Porcheddu and Giampaolo Giacomelli). 7. Synthesis of heterocycles from oximes (Edgars Abele and Edmunds Lukevics). 8. Electrophilic C-amination with O-substituted hydroxylamines, oximes and O-substituted oximes (Ender Erdik). 9. Rearrangements of hydroxylamines, oximes and hydroxamic acids (M. Manuela A. Pereira and Pedro Paulo Santos). 10. Electrochemistry of hydroxylamines, oximes and hydroxamic acids (Osamu Onomura). 11. Use of oximes, hydroxamic acids and related species as reagents in inorganic analytical chemistry (Maja Ponikvar and Joel F. Liebman). 12. Structural effects on reactivity and properties of oximes and hydroxamic acids (Marvin Charton). 13. Hydroxylamines and oximes: Biological properties and potential uses as therapeutic agents (Yacov Ashani and Israel Silman). 14. Nitrosomethanides and their acids: Synthesis, structure and bonding (Axel Schulz, Harald Brand and Alexander Villinger). 15. Nitroxyl radicals (Carlo Galli). 16. Natural and biomimetic hydroxamic acid based siderophores (Abraham Shanzer, Clifford E. Felder and Yaniv Barda). 17. Hydroxylamine, oximate and hydroxamate as α-nucleophiles in dephosphorylation (Erwin Buncel, Ik Hwan Um and Fran¸cois Terrier). 18. N-Heteroatom-substituted hydroxamicesters (Stephen A. Glover). Author index. Subject index.

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Book SynopsisGuanidines, amidines and phosphazenes have been attracting attention in organic synthesis due to their potential functionality resulting from their extremely strong basicity. They are also promising catalysts because of their potential for easy molecular modification, possible recyclability, and reduced or zero toxicity.Table of ContentsPreface. Acknowledgements. List of Contributors. 1. General Aspects of Organosuperbases (Tsutomu Ishikawa). 2. Physicochemical Properties of Organic Superbases (Davor Margetic). 2.1 Introduction. 2.2 Proton sponges. 2.3 Amidines. 2.4 Guanidines. 2.5 Phosphazenes. 2.6 Guanidinophosphazenes. 2.7 Other Phosphorus Containing Superbases: Verkade’s Proazaphosphatranes. 2.8 Theoretical Methods. 2.9 Concluding Remarks. References. 3. Amidines in Organic Synthesis (Tsutomu Ishikawa and Takuya Kumamoto). 3.1 Introduction. 3.2 Preparation of Amidine. 3.3 Application of Amidines to Organic Synthesis. 3.4 Amidinium Salt: Design and Synthesis. 3.5 Concluding Remarks. References. 4. Guanidines in Organic Synthesis (Tsutomu Ishikawa). 4.1. Introduction. 4.2. Preparation of Chiral Guanidines. 4.3 Guanidines as Synthetic Tools. 4.4 Guanidinium Salt. 4.5 Concluding Remarks. References. 5. Phosphazene: Preparation, Reaction and Catalytic Role (Yoshinori Kondo). 5.1 Introduction. 5.2 Deprotonative Transformations Using Stoichiometric Phosphazenes. 5.3 Transformation Using Phosphazene Catalyst. 5.4 Proazaphosphatrane Base (Verkade’s Base). 5.5 Concluding Remarks. References. 6. Polymer-supported Organosuperbases (Hiyoshizo Kotsuki). 6.1 Introduction. 6.2 Acylation reactions. 6.3 Alkylation Reactions. 6.4 Heterocyclization. 6.5 Miscellaneous. 6.6 Concluding Remarks. References. 7. Application of Organosuperbases to Total Synthesis (Kazuo Nagasawa). 7.1 Introduction. 7.2 Carbon-carbon bond-forming reactions. 7.3 Deprotection. 7.4 Elimination. 7.5 Ether synthesis. 7.6 Heteroatom conjugate addition. 7.7 Isomerization. 7.8 Concluding Remarks. References. 8. Related Organocatalysts (1): Proton Sponge (Kazuo Nagasawa). 8.1 Introduction. 8.2 Alkylation and Hetero Michael reaction. 8.3 Amide formation. 8.4 Carbon-carbon bond-forming reaction. 8.5 Palladium-catalyzed reaction. 8.6 Concluding Remarks. References. 9. Related Organocatalysts (2): Urea Derivatives (Waka Nakanishi). 9.1 Introduction. 9.2 Bisphenol as Organoacid Catalyst. 9.3 Urea and Thiourea as Achiral Catalysts. 9.4 Urea and Thiourea as Chiral Catalyst. 9.5 Concluding Remarks. References. 10. Amidines and Guanidines in Natural Products and Medicines (Takuya Kumamoto). 10.1 Introduction. 10.2 Natural Amidine Derivatives. 10.3 Natural Guanidine Derivatives. 10.4 Medicinal Amidine and Guanidine Derivatives. References. 11. Perspective (Tsutomu Ishikawa and Davor Margetic).

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Book SynopsisWhile a number of books describe the importance and application of different aspects of coupling reactions, this Handbook compiles all major catalyst components in use in the area, and is intended to guide the experimentalist and facilitate choice among the numerous reagents available for any one purpose.Trade Review"While a number of books and review articles describe the importance and application of different aspects of coupling reactions, this Handbook will be a compilation of all major catalyst components in use in the area, and is intended to guide the experimentalist and facilitate choice among the numerous reagents available for any one purpose." (Live-PR (EN), 16 March 2011)Table of ContentsPreface. Introduction. Recent Review Articles and Monographs. 1-Adamantyl-di-tert-butylphosphine. Benzylchlorobis(triphenylphosphine)palladium (II). [1,1′-Biphenyl]-2-yldicyclohexylphosphine. Carbonyl(chloro)bis(triphenylphosphine)rhodium(I). Diacetatobis(tri=o-tolylphophine)palladium(II) Encapsulated Palladium Catalysts. Hydrotetrakis(triphenylphosphine)rhodium. Ido(phenyl)bis(triphenylphosphine)palladium(II). Lithium Trichloropalladate. (Maleic anhydride)bis(triphenylphosphine)palladium, Nickel. Palladium(II) Acetate. Silver(I) Oxide. Tetrakis(acetonitrille)copper(I) Perchlorate. Zinc/Nickel Couple. List of Contributors. Reagent Formula Index. Subject Index.

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Book SynopsisToxicogenomics is the integration of genomics to toxicology. This technology is a powerful tool for collecting information from a large number of biological samples simultaneously and thus it is very useful for large-scale screening of potential toxicants. Toxicogenomics: A Powerful Tool For Toxicity Assessment provides up-to-date state-of-the-art information presented by the recognized experts, and is therefore an authoritative source of current knowledge in this field of research. The potential link between toxicology, genetics and human diseases makes this book very useful to investigators in many and varied disciplines of science and toxicology. Topics covered include: mechanistic toxicogenomics analysis and interpretation of toxicogenomic data principles of data mining in toxicogenomics design issues in toxicogenomics studies sources of variability in toxicogenomic assays Escherichia coli stress Trade Review"For those wishing to gain an insight the potential power of toxicogenomics in toxicity assessment Toxicogenomics: A Powerful Tool for Toxicity Assessment will be if interest." (BTS Newsletter, Summer 2009)Table of Contents1. Mechanistic toxicogenomics: Design and analysis of microarray experiments (Kirstin Meyer, Susanne Schwenke and Johanna M. Beekman). 2. Analysis and interpretation of toxicogenomic data: Biological responses to low, environmentally-relevant doses of toxicants (Julia A. Gosse, Jennifer Davey, Thomas Hampton and Joshua Hamilton). 3. Principles of data-mining in toxicogenomics (Yoko Hirabayashi and Tohru Inoue). 4. Design issues in toxicogenomics studies: The application of genomic technologies for mechanistic and predictive research (Woong-Yang Park, Lian Li and Daehee Kang). 5. Sources of variability in toxicogenomic assays (Karol Thompson, P. Scott Pine and Barry Rosenzweig). 6. Key aspects of toxicogenomic data analysis and interpretation as a safety assessment tool to identify and understand drug-induced toxicity (Antoaneta Vladimirova and Brigitte Ganter). 7. Toxicogenomics as a tool to assess immunotoxicity (Kirsten Baken, J. Ezendam, J. Pennings, R. Vandebriel,and H. Loveren). 8. Toxicogenomics and ecogenomics for studying endocrine disruption and basic biology (Taisen Iguchi, Hajime Watanabe and Yoshino Kata). 9. Gene expression profiling of transplacental arsenic carcinogenesis in mice (Jie Liu, B. Diwan, R. Tennant and Michael Waalkes). 10. Characterization of estrogen active compounds and estrogenic signaling by global gene expression profiling in vitro (Stephanie Simon, Kathleen Boehme, Susanne Schmidt and Stephan Mueller). 11. Escherichia coli stress response as a tool for detection of toxicity (Arindam Mitra, Nabarun Chakraborti and Suman Mukhopadhyay). 12. Toxicogenomics in vitro: A powerful tool for screening hepatotoxic potential of food-related products (Saura C. Sahu). 13. Toxicogenomics approach to drug-induced phospholipidosis (Hiroshi Sawada). 14. Use of toxicogenomics as an early predictive tool for Hepatotoxicity (Laura Suter). 15. Nutrigenomics: The application of genomic signatures in nutrition-related research (Stamotis Theocharis and Elisavet Gatzidou). 16. Application of toxicogenomics in drug discovery (Michael Liguori, Amy Ditewig and Jeffery Waring). 17. Natural products from medicinal plants and risk assessment (Leila Chekir-Ghedira). 18. The development of a metabonomic-based drug safety testing paradigm (Muireann Coen, Elaine Holms, Jeremy Nicholson and John Lindon). 19. Potential Uses of Toxicogenomic Biomarkers in Occupational Health and Risk Assessment (Paul A. Nony). 20. Usefulness of toxicogenomics in the regulatory environment (Daniel Casciano). 21. Toxicogenomics for regulatory use: the view from the bench (P. Ancian, S.Leuillett, S. Artaud, J. Jegard and Roy Forster). 22. Perspectives on toxicogenomics at the US Environmental Protection Agency (Karen Hamernik, Kenneth Haymes, Susan Hester and Thomas McClintock).

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Book Synopsis Deals with new EC legislation the Water Framework Directive; the main driver within Europe for groundwater monitoring which addresses integrated water resource management across 27 different countries Provides comprehensive approach and guidance on the theoretical and practical aspects for implementing the directive Edited by EC representatives involved in the setting up of the framework, along with colleagues in various water institutions who have the task of implementing the legislation Part of the Water Quality Measurement Series Table of ContentsSeries Preface ix Preface xi List of Contributors xiii SECTION 1 GENERAL WFD MONITORING FEATURES 1 1.1 Water Status Monitoring under the WFD 3 Philippe Quevauviller 1.2 Chemical Monitoring of Surface Waters 11 Peter Lepom and Georg Hanke 1.3 The Monitoring of Ecological Status of European Freshwaters 29 Angelo G. Solimini, Ana Cristina Cardoso, Jacob Carstensen, Gary Free, Anna-Stiina Heiskanen, Niels Jepsen, Peeter Noges, Sandra Poikane and Wouter van de Bund SECTION 2 CASE STUDIES ON MONITORING DIFFERENT AQUATIC ENVIRONMENTS UNDER THE WFD 61 2.1 Lake Monitoring in Sweden 63 Hakan Marklund 2.2 River Monitoring 77 Elena Perez Gallego 2.3 Groundwater Monitoring: Implementation in Two Member States 87 Rob Ward, Johannes Grath and Andreas Scheidleder 2.4 Coastal and Marine Monitoring 103 Patrick Roose SECTION 3 ANALYTICAL TOOLS IN SUPPORT OF WFD MONITORING 131 3.1 Emerging Methods for Water Monitoring in the Context of the WFD 133 Richard Greenwood and Graham A. Mills 3.2 Diagnostic Water Quality Instruments for Use in the European Water Framework Directive 153 J.L. Maas, C.A. Schipper, R.A.E. Knoben, M.J. van den Heuvel-Greve, P.J. den Besten and P.G-J. de Maagd SECTION 4 MODELLING TOOLS IN SUPPORT OF WFD MONITORING 163 4.1 Joint Modelling and Monitoring of Aquatic Ecosystems 165 J.C. Refsgaard, L.F. Jorgensen, A.L. Hojberg, C. Demetriou, G. Onorati and G. Brandt 4.2 Integrated River Basin Management: Harmonised Modelling Tools and Decision-making Process 181 Zbigniew W. Kundzewicz and Fred F. Hattermann SECTION 5 HYDROGEOLOGICAL COMPONENTS AND GROUNDWATER STATUS 195 5.1 Groundwater Quality Monitoring: The Overriding Importance of Hydrogeologic Typology (and Need for 4D Thinking) 197 Didier Pennequin and Stephen Foster 5.2 Contribution of Hydrogeological Mapping to Water Monitoring Programmes 215 Wilhelm F. Struckmeier 5.3 Establishing Environmental Groundwater Quality Standards 229 Dietmar Muller SECTION 6 SEDIMENT MONITORING 241 6.1 Sediment Dynamics and their Influence on the Design of Monitoring Programmes 243 Sue White 6.2 Monitoring Sediment Quality Using Toxicity Tests as Primary Tools for any Risk Assessment 255 Wolfgang Ahlf, Ute Feiler, Peter Heininger and Susanne Heise SECTION 7 RISK ASSESSMENT LINKED TO MONITORING 271 7.1 River Basin Risk Assessment Linked to Monitoring and Management 273 Jos Brils, Damia Barcelo, Winfried E.H. Blum, Werner Brack, Bob Harris, Dietmar Muller, Philippe Negrel, Vala Ragnarsdottir, Wim Salomons, Thomas Track and Joop Vegter 7.2 Emerging Contaminants in the Water-sediment System: Case Studies of Pharmaceuticals and Brominated Flame Retardants in the Ebro River Basin 287 Mira Petrovic, Ethel Eljarrat, Meritxell Gros, Agustina de la Cal and Damia Barcelo 7.3 Assessment of Metal Bioavailability and Natural Background Levels – WFD Monitoring from the Perspective of Metals Industry 299 Patrick Van Sprang, Katrien Delbeke, Lidia Regoli, Hugo Waeterschoot, Frank Van Assche, William Adams, Delphine Haesaerts, Claire Mattelet, Andy Bush, Lynette Chung and Violaine Verougstraete 7.4 Freshwater Ecosystem Responses to Climate Change: the Euro-limpacs Project 313 Richard W. Battarbee, Martin Kernan, David M. Livingstone, Uli Nickus, Piet Verdonschot, Daniel Hering, Brian Moss, Richard F. Wright, Chris D. Evans, Joan O. Grimalt, Richard K. Johnson, Edward Maltby, Conor Linstead and Richard A. Skeffington SECTION 8 ENSURING DATA QUALITY 355 8.1 NORMAN – Network of Reference Laboratories for Monitoring of Emerging Substances 357 Jaroslav Slobodnik and Valeria Dulio 8.2 Data Quality Assurance of Sediment Monitoring 371 Ulrich Forstner, Susanne Heise, Wolfgang Ahlf and Bernard Westrich SECTION 9 REPORTING REQUIREMENTS 387 9.1 Reporting Requirements for Priority Substances 389 Valeria Dulio and Anne Morin SECTION 10 CONCLUSIONS 409 10.1 Needs for an Operational Science–Policy Mechanism in Support of WFD Monitoring – National and Regional Examples 411 Philippe Quevauviller, Bob Harris and Philippe Vervier 10.2 Support for WFD Research Needs: Current Activities and Future Perspectives in the Context of RTD Framework Programmes 445 Andrea Tilche Index 459

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Book SynopsisPractical Methods for Biocatalysis and Biotransformations is a how-to guide focusing on commercially available enzymes and strains of microorganisms that are readily obtained from culture collections.Trade Review"Chapters cover key biotransformations from the literature, detailing the procedures used, the sources of the starting materials and reagents, references, and tips and advice, where appropriate." (JACS, 2010) "It starts with a review of the current use of biocatalysis in the pharmaceutical industry. Although this is focused on a large pharmaceutical company (GlaxoSmithKline), it covers a wide variety of aspects of the industry and offers insightful comparisons of biocatalysis with ‘traditional' organic synthesis." (Chemistry World, July 2010) "I can recommend to all those who are interesting in carrying out biotransformations in the laboratory, and the book should help persuade those who have never used a biotransformation in an organic synthesis, to try one for the first time." (Organic Process Research & Development Journal, 2010)Table of ContentsPreface. Abbreviations. List of Contributors. 1 Biotransformations in Small-molecule Pharmaceutical Development (Joseph P. Adams, Andrew J. Collis, Richard K. Henderson and Peter W. Sutton). 2 Biocatalyst Identification and Scale-up: Molecular Biology for Chemists (Kathleen H. McClean). 3 Kinetic Resolutions Using Biotransformations. 3.1 Stereo- and Enantio-selective Hydrolysis of rac-2-Octylsulfate Using Whole Resting Cells of Pseudomonas spp. (Petra Gadler and Kurt Faber). 3.2 Protease-catalyzed Resolutions Using the 3-(3-Pyridine)propionyl Anchor Group: p-Toluenesulfonamide (Christopher K. Savile and Romas J. Kazlauskas). 3.3 Desymmetrization of Prochiral Ketones Using Enzymes (Andrew J. Carnell). 3.4 Enzymatic Resolution of 1-Methyl-tetrahydroisoquinoline using Candida rugosa Lipase (Gary Breen). 4 Dynamic Kinetic Resolution for the Synthesis of Esters, Amides and Acids Using Lipases. 4.1 Dynamic Kinetic Resolution of 1-Phenylethanol by Immobilized Lipase Coupled with In Situ Racemization over Zeolite Beta (Kam Loon Fow, Yongzhong Zhu, Gaik Khuan Chuah and Stephan Jaenicke). 4.2 Synthesis of the (R)-Butyrate Esters of Secondary Alcohols by Dynamic Kinetic Resolution Employing a Bis(tetrafluorosuccinato)-bridged Ru(II) Complex (S.F.G.M. van Nispen, J. van Buijtenen, J.A.J.M. Vekemans, J. Meuldijk and L.A. Hulshof). 4.3 Dynamic Kinetic Resolution 6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline (Michael Page, John Blacker and Matthew Stirling). 4.4 Dynamic Kinetic Resolution of Primary Amines with a Recyclable Palladium Nanocatalyst (Pd/AlO(OH)) for Racemization (Soo-Byung Ko, Mahn-Joo Kim and Jaiwook Park). 4.5 Dynamic Kinetic Resolution of Amines Involving Biocatalysis and In Situ Free-radical-mediated Racemization (Stéphane Gastaldi, Ge´rard Gil and Miche`le P. Bertrand). 4.6 Chemoenzymatic Dynamic Kinetic Resolution of (S)-Ibuprofen (A.H. Kamaruddin and F. Hamzah). 4.7 Dynamic Kinetic Resolution Synthesis of a Fluorinated Amino Acid Ester Amide by a Continuous Process Lipase-mediated Ethanolysis of an Azalactone (Matthew Truppo, David Pollard, Jeffrey Moore and Paul Devine). 5 Enzymatic Selectivity in Synthetic Methods. 5.1 Alcalase-catalysed Syntheses of Hydrophilic Di- and Tri-peptides in Organic Solvents (Xue-Zhong Zhang, Rui-Zhen Hou, Li Xu and Yi-Bing Huang). 5.2 Selective Alkoxycarbonylation of 1,25-Dihydroxyvitamin D3 Diol Precursor with Candida antarctica Lipase B (Miguel Ferrero, Susana Fernández and Vicente Gotor). 5.3 The Use of Lipase Enzymes for the Synthesis of Polymers and Polymer Intermediates (Alan Taylor). 5.4 Bioconversion of 3-Cyanopyridine into Nicotinic Acid with Gordona terrae NDB1165 (Tek Chand Bhalla). 5.5 Enzyme-promoted Desymmetrization of Prochiral Dinitriles (Marloes A. Wijdeven, Piotr Kiełbasin´ski and Floris P.J.T. Rutjes). 5.6 Epoxide Hydrolase-catalyzed Synthesis of (R)-3-Benzyloxy-2-methylpropane-1,2-diol (Takeshi Sugai, Aya Fujino, Hitomi Yamaguchi and Masaya Ikunaka). 5.7 One-pot Biocatalytic Synthesis of Methyl (S)-4-Chloro-3-hydroxybutanoate and Methyl (S)-4-Cyano-3-hydroxybutanoate (Maja Majeric´ Elenkov, Lixia Tang, Bernhard Hauer and Dick B. Janssen). 6 Aldolase Enzymes for Complex Synthesis. 6.1 One-step Synthesis of L-Fructose Using Rhamnulose-1-phosphate Aldolase in Borate Buffer (William A. Greenberg and Chi-Huey Wong). 6.2 Straightforward Fructose-1,6-bisphosphate Aldolase-mediated Synthesis of Aminocyclitols (Marielle Lemaire and Lahssen El Blidi). 6.3 Synthesis of D-Fagomine by Aldol Addition of Dihydroxyacetone to N-Cbz-3-Aminopropanal CatalysedbyD-Fructose-6-phosphateAldolase (José A. Castillo, Teodor Parella, Tomoyuki Inoue, Georg A. Sprenger, Jesu´s Joglar and Pere Clapés). 6.4 Chemoenzymatic Synthesis of 5-Thio-D-xylopyranose (Franck Charmantray, Philippe Dellis, Virgil He´laine, Soth Samreth and Laurence Hecquet). 7 Enzymatic Synthesis of Glycosides and Glucuronides. 7.1 Glycosynthase-assisted Oligosaccharide Synthesis (Adrian Scaffidi and Robert V. Stick). 7.2 Glycosyl Azides: Novel Substrates for Enzymatic Transglycosylations (ladimír Krˇen and Pavla Bojarová). 7.3 Facile Synthesis of Alkyl -D-Glucopyranosides from D-Glucose and the Corresponding Alcohols Using Fruit Seed Meals (Wen-Ya Lu, Guo-Qiang Lin, Hui-Lei Yu, Ai-Ming Tong and Jian-He Xu). 7.4 Laccase-mediated Oxidation of Natural Glycosides (Cosimo Chiriví, Francesca Sagui and Sergio Riva). 7.5 Biocatalysed Synthesis of Monoglucuronides of Hydroxytyrosol, Tyrosol, Homovanillic Alcohol and 3-(40-Hydroxyphenyl)propanol Using Liver Cell Microsomal Fractions (Olha Khymenets, Pere Clapés, Teodor Parella, María-Isabel Covas, Rafael de la Torre, and Jesu´s Joglar). 7.6 Synthesis of the Acyl Glucuronide of Mycophenolic Acid (Matthias Kittelmann, Lukas Oberer, Reiner Aichholz and Oreste Ghisalba). 8 Synthesis of Cyanohydrins Using Hydroxynitrile Lyases. 8.1 Synthesis of (S)-2-Hydroxy-2-methylbutyric Acid by a Chemoenzymatic Methodology (Manuela Avi and Herfried Griengl). 8.2 (S)-Selective Cyanohydrin Formation from Aromatic Ketones Using Hydroxynitrile Lyases (Chris Roberge, Fred Fleitz and Paul Devine). 8.3 Hydroxynitrile-lyase-catalysed Synthesis of Enantiopure (S)-Acetophenone Cyanohydrins (Jan von Langermann, Annett Mell, Eckhard Paetzold and Udo Kragl). 8.4 (R)- and (S)-Cyanohydrin Formation from Pyridine-3-carboxaldehydeUsingCLEATM-immobilizedHydroxynitrile Lyases (Chris Roberge, Fred Fleitz and Paul Devine). 8.5 A New (R)-Hydroxynitrile Lyase from Prunus mume for Asymmetric Synthesis of Cyanohydrins (Yasuhisa Asano). 9 Synthesis of Chiral sec-Alcohols by Ketone Reduction. 9.1 Asymmetric Synthesis of (S)-Bis(trifluoromethyl)phenylethanol by Biocatalytic Reduction of Bis(trifluoromethyl)acetophenone (David Pollard, Matthew Truppo and Jeffrey Moore). 9.2 Enantioselective and Diastereoselective Enzyme-catalyzed Dynamic Kinetic Resolution of an Unsaturated Ketone (Birgit Kosjek, David Tellers and Jeffrey Moore). 9.3 Enzyme-catalysed Synthesis of -Alkyl--hydroxy Ketones and Esters by Isolated Ketoreductases (Ioulia Smonou and Dimitris Kalaitzakis). 9.4 Asymmetric Reduction of Phenyl Ring-containing Ketones Using Xerogel-encapsulated W110A Secondary Alcohol Dehydrogenase from Thermoanaerobacter ethanolicus (Musa M. Musa, Karla I. Ziegelmann-Fjeld, Claire Vieille, J. Gregory Zeikus and Robert S. Phillips). 9.5 (R)- and (S)-Enantioselective Diaryl Methanol Synthesis Using Enzymatic Reduction of Diaryl Ketones (Matthew Truppo, Krista Morley, David Pollard and Paul Devine). 9.6 Highly Enantioselective and Efficient Synthesis of Methyl (R)-o-Chloromandelate, Key Intermediate for Clopidogrel Synthesis, with Recombinant Escherichia coli (Tadashi Ema, Nobuyasu Okita, Sayaka Ide and Takashi Sakai). 10 Reduction of Functional Groups. 10.1 Reduction of Carboxylic Acids by Carboxylic Acid Reductase Heterologously Expressed in Escherichia coli (Andrew S. Lamm, Arshdeep Khare and John P.N. Rosazza). 10.2 Light-driven Stereoselective Biocatalytic Oxidations and Reductions (Andreas Taglieber, Frank Schulz, Frank Hollmann, Monika Rusek and Manfred T. Reetz). 10.3 Unnatural Amino Acids by Enzymatic Transamination: Synthesis of Glutamic Acid Analogues with Aspartate Aminotransferase (Thierry Gefflaut, Emmanuelle Sagot and Jean Bolte). 10.4 Synthesis of L-Pipecolic Acid with 1-Piperidine-2-carboxylate Reductase from Pseudomonas putida (Hisaaki Mihara and Nobuyoshi Esaki). 10.5 Synthesis of Substituted Derivatives of L-Phenylalanine and of other Non-natural L-Amino Acids Using Engineered Mutants of Phenylalanine Dehydrogenase (Philip Conway, Francesca Paradisi and Paul Engel). 11 Enzymatic Oxidation Chemistry. 11.1 Monoamine Oxidase-catalysed Reactions: Application Towards the Chemo-enzymatic Deracemization of the Alkaloid (–)-Crispine A (Andrew J. Ellis, Renate Reiss, Timothy J. Snape and Nicholas J. Turner 11.2 Glucose Oxidase-catalysed Synthesis of). Aldonic Acids (Fabio Pezzotti, Helene Therisod and Michel Therisod). 11.3 Oxidation and Halo-hydroxylation of Monoterpenes with Chloroperoxidase from Leptoxyphium fumago (Bjoern-Arne Kaup, Umberto Piantini, Matthias Wüst and Jens Schrader). 11.4 Chloroperoxidase-catalyzed Oxidation of Phenyl Methylsulfide in Ionic Liquids (Cinzia Chiappe). 11.5 Stereoselective Synthesis of -Hydroxy Sulfoxides Catalyzed by Cyclohexanone Monooxygenase (Stefano Colonna, Nicoletta Gaggero, Sara Pellegrino and Francesca Zambianchi). 11.6 Enantioselective Kinetic Resolution of Racemic 3-Phenylbutan-2-one Using a Baeyer–Villiger Monooxygenase (Anett Kirschner and Uwe T. Bornscheuer). 11.7 Desymmetrization of 1-Methylbicyclo[3.3.0]octane-2,8-dione by the Retro-claisenase 6-Oxo Camphor Hydrolase (Gideon Grogan and Cheryl Hill). 11.8 Synthesis of Optically Pure Chiral Lactones by Cyclopentadecanone Monooxygenase-catalyzed Baeyer–Villiger Oxidations (Shaozhao Wang, Jianzhong Yang and Peter C.K. Lau). 12 Whole-cell Oxidations and Dehalogenations. 12.1 Biotransformations of Naphthalene to 4-Hydroxy-1-tetralone by Streptomyces griseus NRRL 8090 (Arshdeep Khare, Andrew S. Lamm and John P.N. Rosazza). 12.2 Hydroxylation of Imidacloprid for the Synthesis of Olefin Imidacloprid by Stenotrophomonas maltophilia CGMCC 1.1788 (Sheng Yuan and Yi-jun Dai). 12.3 Biocatalytic Synthesis of 6-Hydroxy Fluvastatin using Motierella rammaniana DSM 62752 in Shake Flask Culture and on Multi-gram Scale using a Wave Bioreactor (Matthias Kittelmann, Maria Serrano Correia, Anton Kuhn, Serge Parel, Jürgen Ku¨hno¨l, Reiner Aichholz, Monique Ponelle and Oreste Ghisalba). 12.4 Synthesis of 1-Adamantanol from Adamantane through Regioselective Hydroxylation by Streptomyces griseoplanus Cells (Koichi Mitsukura, Yoshinori Kondo, Toyokazu Yoshida and Toru Nagasawa). 12.5 Enantioselective Benzylic Microbial Hydroxylation of Indan and Tetralin (Renata P. Limberger, Cleber V. Ursini, Paulo J.S. Moran and J. Augusto R. Rodrigues). 12.6 Stereospecific Biotransformation of (R,S)-Linalool by Corynespora cassiicola DSM 62475 into Linalool Oxides (Marco-Antonio Mirata and Jens Schrader). 12.7 The Biocatalytic Synthesis of 4-Fluorocatechol from Fluorobenzene (Louise C. Nolan and Kevin E. O’Connor). 12.8 Synthesis of Enantiopure (S)-Styrene Oxide by Selective Oxidation of Styrene by Recombinant Escherichia coli JM101 (pSPZ10) (Katja Buehler and Andreas Schmid). 12.9 Biotransformation of -Bromo and ,0-Dibromo Alkanone into -Hydroxyketone and -Diketone by Spirulina platensis (Takamitsu Utsukihara and C. Akira Horiuchi). Index.

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Book Synopsis Most current state-of-the-art overview of this important class of compounds, encompassing manynew and emerging applications The number of articles on organic azides continues to increase tremendously; on average, there are more than 1000 new publications a year Covers basic chemistry as well as state-of-the-art applications in life science and materials science World-ranked authors describe their own research in the wider context of azide chemistry Includes a chapter on safe synthesis and handling (azides can decompose explosively) Trade Review"This book is timely and important - the first devoted entirely to azides to appear in 26 years. . . The editors are to be congratulated for attracting so many experts to produce an excellent work in a timely fashion that should find a place in all laboratories." (JACS, 2010) Table of ContentsForewords: Rolf Huisgen, Valery Fokin, and Barry Sharpless. Preface. List of Contributors. Abbreviations. PART 1: SYNTHESIS AND SAFETY. 1 Lab-Scale Synthesis of Azido Compounds: Safety Measures and Analysis (Thomas Keicher and Stefan Löbbecke). 2 Large-Scale Preparation and Usage of Azides (Jürgen Haase). 3 Synthesis of Azides (Teresa M.V.D. Pinho e Melo). 4 Azides by Olefin Hydroazidation Reactions (Jérôme Waser and Erick M. Carreira). PART 2: REACTIONS. 5 The Chemistry of Vinyl, Allenyl, and Ethynyl Azides (Klaus Banert). 6 Small Rings by Azide Chemistry (Thomas L. Gilchrist and Maria José Alves). 7 Schmidt Rearrangement Reactions with Alkyl Azides (Scott Grecian and Jeffrey Aubé). 8 Radical Chemistry with Azides (Ciril Jimeno and Philippe Renaud). 9 Cycloaddition Reactions with Azides: An Overview (Christine Schilling, Nicole Jung and Stefan Bräse). 10 Dipolar Cycloaddition Reactions in Peptide Chemistry (Christian Wenzel Tornøe and Morten Meldal). 11 Photochemistry of Azides: The Azide/Nitrene Interface (Nina Gritsan and Matthew Platz). 12 Organoazides and Transition Metals (Werner R. Thiel). PART 3: MATERIAL SCIENCES. 13 Azide-containing High Energy Materials (Thomas M. Klapötke and Burkhard Krumm). 14 Azide Chemistry in Rotaxane and Catenane Synthesis (Stéphanie Durot, Julien Frey, Jean-Pierre Sauvage and Christian Tock). PART 4: APPLICATION IN BIOORGANIC CHEMISTRY. 15 Aza-Wittig Reaction in Natural Product Syntheses (Francisco Palacios, Concepción Alonso, Domitila Aparicio, Gloria Rubiales and Jesús M. de los Santos). 16 Azides in Carbohydrate Chemistry (Henning S.G. Beckmann and Valentin Wittmann). Index.

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Book SynopsisTable of ContentsPreparation of (3,5-Dimethoxy-1-Phenyl Cyclohexa-2,5-Dienyl)-Acetonitrile Through Birch Reductive Alkylation (BRA) (Raphael Lebeuf, Muriel Berlande, Frédéric Robert, and Yannick Landais). Synthesis of Tert-Butyl (1S,2S)-2-Methyl-3-Oxo-1-Phenylpropylcarbamate By Asymmetric Mannich Reaction (Jung Woon Yang, Subhas Chandra, Pan, and Benjamin List). Synthesis of Pyrazolo[1,5-a]Pyridines Via Azirines: Preparation of 2-(3-Bromophenyl)-6-(Trifluoromethyl)Pyrazolo[1,5-a]Pyridine (Stephen Greszler and Kirk L. Stevens). Benzyl Alcohol as an Alkylating Agent Using the Ruthenium-Catalyzed Borrowing Hydrogen Strategy (Tracy D. Nixon, Paul A. Slatford, Michael K. Whittlesey and Jonathan M. J. Williams). 2-(2,2-Dibromoethenyl)-Benzenamine (Christopher Bryan, Valentina Aurregi and Mark Lautens). (S)-(-)-2-Allylcyclohexanone (Manfred Braun, Panos Meletis, and Mesut Fidan). Preparation of 4-Spirocyclohexyloxazolidinone By C-H Bond Nitrene Insertion (Kim Huard and Hélène Lebel). Preparation of (S)-4-Isopropyl-N-Propanoyl-1,3-Thiazolidine-2-Thione (Erik Gálvez, Pedro Romea, and Felix Urpi). Stereoselective Synthesis of Anti α-Methyl-ß-Methoxy Carboxylic Compounds (Erik Gálvez, Pedro Romea, and Fèlix Urpi). Synthesis of 2-Arylindole-4-Carboxylic Amides: [2-(4-Fluorophenyl)-1H-Indol-4-YL]-1-Pyrrolidinylmethanone (Jeffrey T. Kuethe and Gregory L. Beutner). Palladium (II) Acetate-Butyldi-1- Adamantylphosphine Catalyzed Arylation of Electron-Rich Heterocycles. Preparation of 5-Phenyl-2-Isobutylthiazole (Anna Lazareva, Hendrich A. Chiong, and Olafs Daugulis). Mild and Efficient One-Pot Curtius Rearrangement: Preparatino of N-Tert-Butyl Adamantanyl-1-YL-Carbamate (Olivier Leogane and Hélène Lebel). Enantioselective Oxidation of An Alkyl Aryl Sulfide: Synthesis of (S)-(-) Methyl p-Bromophenyl Sulfoxide (Carmelo Drago, Emma-Hane Walker, Lorenzo Caggiano and Richard F. W. Jackson). Protection of Diols with 4-(tert-Butyldimethylsilyloxy)Benzylidene Acetal and Its Deprotection:(4-((4R,5R)-4,5-Diphenyl-1,3-Dioxolan-2-YL) Phenoxy) (Tert-Butyl)Dimethylsilane (Hiroyuki Osajima, Hideto Fujiwara, Kentaro Okano, Hidetoshi Tokuyama, and Tohru Fukuyama). Synthesis of 2-[3,3'-DI-(Tert-Butoxycarbonyl)-Aminodipropylamine]-4,6,-Dichloro-1,3,5-[Tris-Piperazine]-Triazine As a Core for the Large Scale Syntehsis of Melamine (Triazine) Dendrimers (Abdellatif Chouai, Vincent J. Venditto, and Eric E. Simanek). Large Scale, Green Syntehsis of a Generation-1 Melamine (Triazine) Dendrimer) (Abdellatif Chouai, Vincent J. Venditto, and Eric E. Simanek). The Direct Acyl-Alkylation of Arynes. Preparation of Methyl 2-(2-Acetylphenyl) Acetate (David C. Ebner, Uttam K. Tambar, and Brian M. Stoltz). Convenient Preparation of 3-Ethoxycarbonyl Benzofurans From Salicylaldehydes adn Ethyl Diazoacetate (Matthew E. Dudley, M. Monzur Morshed, and M. Mahmun Hossain). Preparation of (S)-Tert-Butylphon (Michael R. Krout, Justin T. Mohr, and Brian M. Stoltz). Preparation of (S)-2-Allyl-2-Methylcyclohexanone (Justin T. Mohr, Michael R. Krout, and Brian M. Stoltz). Phosphine-Catalyzed [4+2] Annulation: Synthesis of Ethyl 6-Phenyl-1-Tosyl-1,2,5,6-Tetrahydropyridine-3-Carboxylate (Kui Lu and Ohyun Kwon). Syntehsis of Polyynes by In Situ Desilylative Brominatino and Palladium-Catalyzed Coupling: (7-(Benzyloxy)Hepta-1,3,5-Triynyl) Triisopropylsilane (Soonho Hwang, Hee Ryong Kang, and Sanghee Kim). Enantioselective Preparation of Dihydropyrimidones (Jennifer M. Goss, Peng Dai, Sha Lou, and Scott E. Schaus). One-Pot Multicomponent Preparation of Tetrahydropyrzaoloquinolinones and Tetrahydropyrazoloquinazolinones (Toma N. Glasnov and C. Oliver Kape). (3R,7aS)-3-(Trichloromethyl)Tetrahydropyrrolo[1,2-C]Oxazol-1(3H)-One: An Air and Moisture Stable Reagent For the Synthesis of Optically Active α-Branched Prolines (Gareld D. Artmann III, Ryan J. Rafferty, and Rovert M. Williams). Vinylation with Inexpensive Silicon-Based Reagents: Preparation of 3-Vinylquinoline and 4-Vinylbenzophenone (Scott E. Denmark and Christophe R. Butler). Low Pressure Carbonylation of Epoxides to ß-Lactones (John W. Kramer, Daniel S. Treitler, and Geoffrey W. Coates). Tetrakis(Dimethylamino)Allene (Alois Fürstner, Manuel Alcarazo, and Helga Krause). Efficient One-Pot Synthesis of Bis(4-Tert-Butylphenyl)Iodonium Triflate (Marcin Bielawski and Berit Olofsson). Pd(0)-Catalyzed Diamination of Trans-1-Phenyl-1,3-Butadiene with Di-Tert-butyldiaziridinone As Nitrogen Source (Haifeng Du, Baoguo Zhao, and Yian Shi). Synthesis of Ethyl 2-Ethanoyl-2-Methyl-3-Phenylbut-3-Enoate (Taisuke Fujimoto, Kohei Endo, Masaharu Nakamura, and Eiichi Nakamura). Synthesis of 4,5-Dimethyl-1,3-Dithiol-2-One (Perumalreddy Chandreasekaran and James P. Donahue). B-Protected Haloboronic Acids For Iterative Cross-Coupling (Steven G. Ballmer, Eric P. Gillis, and Martin D. Burke). Rhodium-Catalyzed Enantioselective Addition of Arylboronic Acids to In Situ Generated N-Boc Arylimines. Preparatin of (S)-Tert-Butyl (4-Chlorophenyl) (Thiophen-2-YL)Methylcarbamate (Morten Storgaard and Jonathan A. Ellman). Magnesiation of Weakly Activated Arenes Using tmp2Mg 2LiC1:Synthesis of Tert-Butyl Ethyl Phthalate (Christoph J. Rohbogner, Andreas J. Wagner, Giuliano C. Clososki, and Paul Knochel). ERRATA. 1,4-BIS(Trimethylsilyl)Buta-1,3-Diyne (Graham E. Jones, David A. Kendrick, and Andrew B. Holmes).

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Book SynopsisThis book covers molecular design and synthesis, as well as the development of smart molecular assemblies, for organic electronic systems. It identifies concepts that hold promise for successful development of organic/polymeric electronics with real-world applications.Table of ContentsPREFACE (Dr. Takashi Nakanishi). 1. SUPRAMOLECULAR OBJECTS TOWARDS MULTI-TASK ORGANIC MATERIALS. Chapter 1. Supramolecular Materialization of Fullerene Assemblies (Sukumaran Santhosh Babu, Hidehiko Asanuma, Takashi Nakanishi). Chapter 2. Tuning Amphiphilicity of Building Blocks for Controlled Self-assembly and Dis-assembly: A Way for Fabrication of Functional Supramolecular Materials (Huaping Xu, Xi Zhang). Chapter 3. Organic-Inorganic Supramolecular Materials (Katsuhiko Ariga, Jonathan P. Hill, Qingmin Ji). 2. STIMULI RESPONSIVE DYE ORGANIZED SOFT MATERIALS. Chapter 4. Functional Materials from Supramolecular Azobenzene Dye Architectures (Charl F. J. Faul). Chapter 5. Stimuli Responsive Supramolecular Dye Assemblies (Shiki Yagai). Chapter 6. Anion Responsive Supramolecular Dye Chemistry (Hiromitsu Maeda). 3. DIMENSION CONTROLLED ORGANIC FRAMEWORKS. Chapter 7. Polymeric Frameworks towards Porous Semiconductors (Jens Weber, Michael Bojdys, Arne Thomas). Chapter 8. Two-Dimensional Semiconductive p-Electronic Frameworks (Donglin Jiang, Xuesong Ding, Jia Guo). Chapter 9. Polymer Friendly Metal-Organic Frameworks (Takashi Uemura). 4. RECENT TRENDS OF ORGANIC RADICAL MATERIALS. Chapter 10. Multidimensional Supramolecular Organizations Based on Polychlorotriphenylmethyl Radicals (Veronica Mugnaini, Marta Mas-Torrent, Imma Ratera, Concepció Rovira, Jaume Veciana). Chapter 11. Photoswitching Property of Diarylethenes in Molecular Magnetism and Electronics (Kenji Matsuda, Kenji Higashiguchi). 5. ORGANOGELS AND POLYMER ASSEMBLY. Chapter 12. Self-Oscillating Polymer Gels (Ryo Yoshida). Chapter 13. Self-Assembly of Conjugated Polymers and their Application to Biosensors (David Bilby, Jinsang Kim). 6. SUPRAMOLECULAR LIQUID CRYSTALS. Chapter 14. Advanced Systems of Supramolecular Liquid Crystals (Takuma Yasuda, Takashi Kato). Chapter 15. Supramolecular and Dendron Liquid Crystals (John W. Goodby, Isabel M. Saez). Chapter 16. Photoresponsive Chiral Liquid Crystals (Ratheesh K. Vijayaraghavan, Suresh Das). Chapter 17. Liquid Crystals towards Soft-Organic Semiconductors (Yo Shimizu). 7. SUPRAMOLECULAR COMPOSITES BASED ON CARBON NANOTUBES. Chapter 18. CNT/Polymer Composite Materials (Tsuyohiko Fujigaya, Yasuhiko Tanaka, Naotoshi Nakashima). Chapter 19. Interaction of Carbon Nanotubes and Small Molecules (Sampath Srinivasan, Ayyappanpillai Ajayaghosh). Chapter 20. The Tuning CNT Devices using Self-assembling Organic and Biological Molecules (Jeong-O Lee, Ju-Jin Kim). 8. OPTOELECTRONICS BASED ON SUPRAMOLECULAR ASSEMBLIES. Chapter 21. Mimicking Photosynthesis with Fullerene-Based Systems (Juan Luis Delgado, Dirk M. Guldi, Nazario Martín). Chapter 22. Recent Trends of Supramolecular Photovoltaic Systems (Dario M. Bassani). FUTURE PERSPECTIVE IN SUPRAMOLECULAR SOFT MATERIALS. Commentary 1. What will be the Rosetta stone for the next-generation supramolecular chemistry? (Takuzo Aida). Commentary 2. Supramolecular Chemistry in Material Science (Dirk G. Kurth, Chemische Technologie der Materialsynthese, Universität Würzburg, Germany).

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Book SynopsisThis book reviews chiral polymer synthesis and its application to asymmetric catalysis. It features the design and use of polymer-immobilized catalysts and methods for their design and synthesis. Chapters cover peptide-catalyzed and enantioselective synthesis, optically-active polymers, and continuous flow processes.Table of ContentsPREFACE xiii FOREWORD xvii CONTRIBUTORS xix 1 An Overview of Polymer-Immobilized Chiral Catalysts and Synthetic Chiral Polymers 1 Shinichi Itsuno 1.1 Introduction / 1 1.2 Polymeric Chiral Catalyst / 2 1.3 Synthesis of Optically Active Polymers / 8 2 Polymer-Immobilized Chiral Organocatalyst 17 Naoki Haraguchi and Shinichi Itsuno 2.1 Introduction / 17 2.2 Synthesis of Polymer-immobilized Chiral Organocatalyst / 18 2.3 Polymer-immobilized Cinchona Alkaloids / 22 2.4 Other Polymer-immobilized Chiral Basic Organocatalysts / 27 2.5 Polymer-immobilized Cinchona Alkaloid Quaternary Ammonium Salts / 28 2.6 Polymer-immobilized MacMillan Catalysts / 35 2.7 Polymer-immobilized Pyrrolidine Derivatives / 42 2.8 Other Polymer-immobilized Chiral Quaternary Ammonium Salts / 46 2.9 Polymer-immobilized Proline Derivatives / 46 2.10 Polymer-immobilized Peptides and Poly(amino acid)s / 50 2.11 Polymer-immobilized Chiral Acidic Organocatalysts / 50 2.12 Helical Polymers as Chiral Organocatalysts / 51 2.13 Cascade Reactions Using Polymer-immobilized Chiral Organocatalysts / 52 2.14 Conclusions / 54 3 Asymmetric Synthesis Using Polymer-Immobilized Proline Derivatives 63 Michelangelo Gruttadauria, Francesco Giacalone, and Renato Noto 3.1 Introduction / 63 3.2 Polymer-supported Proline / 66 3.3 Polymer-supported Prolinamides / 73 3.4 Polymer-supported Proline-Peptides / 75 3.5 Polymer-supported Pyrrolidines / 78 3.6 Polymer-supported Prolinol and Diarylprolinol Derivatives / 80 3.7 Conclusions and Outlooks / 84 4 Peptide-Catalyzed Asymmetric Synthesis 91 Kazuaki Kudo and Kengo Akagawa 4.1 Introduction / 91 4.2 Poly(amino acid) Catalysts / 94 4.3 Tri- and Tetrapeptide Catalysts / 99 4.4 Longer Peptides with a Secondary Structure / 110 4.5 Others / 118 4.6 Conclusions and Outlooks / 119 5 Continuous Flow System using Polymer-Supported Chiral Catalysts 125 Santiago V. Luis and Eduardo Garcıa-Verdugo 5.1 Introduction / 125 5.2 Asymmetric Polymer-supported, Metal-based Catalysts and Reagents / 132 5.3 Polymer-supported Asymmetric Organocatalysts / 147 5.4 Polymer-supported Biocatalysts / 151 5.5 Conclusions / 152 6 Chiral Synthesis on Polymer Support: A Combinatorial Approach 157 Deepak B. Salunke and Chung-Ming Sun 6.1 Introduction / 157 6.2 Chiral Synthesis of Complex Polyfunctional Molecules on Polymer Support / 160 6.3 Conclusions / 194 7 Synthesis and Application of Helical Polymers with Macromolecular Helicity Memory 201 Hiroki Iida and Eiji Yashima 7.1 Introduction / 201 7.2 Macromolecular Helicity Memory / 203 7.3 Enantioselective Reaction Assisted by Helical Polymers with Helicity Memory / 218 7.4 Conclusions / 219 8 Poly(isocyanide)s, Poly(quinoxaline-2,3-diyl)s, and Related Helical Polymers Used as Chiral Polymer Catalysts in Asymmetric Synthesis 223 Yuuya Nagata and Michinori Suginome 8.1 Introduction / 223 8.2 Asymmetric Synthesis of Poly(isocyanide)s / 224 8.3 Asymmetric Synthesis of Poly(quinoxaline)s / 244 8.4 Enantioselective Catalysis using Helical Polymers / 255 8.5 Conclusions / 262 9 C2 Chiral Biaryl Unit-Based Helical Polymers and Their Application to Asymmetric Catalysis 267 Takeshi Maeda and Toshikazu Takata 9.1 Introduction / 267 9.2 Synthesis of C2 Chiral Unit-based Helical Polymers / 269 9.3 Asymmetric Reactions Catalyzed by Helical Polymer Catalysts / 282 9.4 Conclusions / 289 10 Immobilization of Multicomponent Asymmetric Catalysts (MACs) 293 Hiroaki Sasai and Shinobu Takizawa 10.1 Introduction / 293 10.2 Dendrimer-Supported and Dendronized Polymer-supported MACs / 294 10.3 Nanoparticles as Supports for Chiral Catalysts [13] / 302 10.4 The Catalyst Analog Approach [24] / 311 10.5 Metal-bridged Polymers as Heterogeneous Catalysts: An Immobilization Method for MACs Without Using Any Support [26] / 314 10.6 Conclusion / 318 11 Optically Active Polymer and Dendrimer Synthesis and Their Use in Asymmetric Synthesis 323 Qiao-Sheng Hu and Lin Pu 11.1 Introduction / 323 11.2 Synthesis and Application of BINOL/BINAP-based Optically Active Polymers / 324 11.3 Synthesis and Application of Optically Active Dendrimers / 355 11.4 Conclusions / 360 12 Asymmetric Polymerizations of N-Substituted Maleimides 365 Kenjiro Onimura and Tsutomu Oishi 12.1 Introduction / 365 12.2 Chirality of 1-Mono- or 1,1-Disubstituted and 1,2-Disubstituted Olefins / 365 12.3 Asymmetric Polymerizations of Achiral N-Substituted Maleimides / 368 12.4 Anionic Polymerization Mechanism of RMI / 371 12.5 Asymmetric Polymerizations of Chiral N-Substituted Maleimides / 372 12.6 Structure and Absolute Stereochemistry of Poly(RMI) / 373 12.7 Asymmetric Radical Polymerizations ofN-Substituted Maleimides / 378 12.8 Chiral Discrimination Using Poly(RMI) / 378 12.9 Conclusions / 384 13 Synthesis of Hyperbranched Polymer Having Binaphthol Units via Oxidative Cross-Coupling Polymerization 389 Shigeki Habaue 13.1 Introduction / 389 13.2 Oxidative Cross-coupling Reaction between 2-Naphthol and 3-Hydroxy-2-naphthoate / 391 13.3 Oxidative Cross-coupling Polymerization Affording Linear Poly(binaphthol) / 392 13.4 Oxidative Cross-coupling Polymerization Leading to a Hyperbranched Polymer / 396 13.5 Photoluminescence Properties of Hyperbranched Polymers / 400 13.6 Conclusions / 403 14 Optically Active Polyketones 407 Kyoko Nozaki 14.1 Introduction / 407 14.2 Asymmetric Synthesis of Isotactic Poly(propylene-alt-co) / 409 14.3 Asymmetric Synthesis of Isotactic Syndiotactic Poly(styrene-alt-co) / 411 14.4 Asymmetric Terpolymers Consisting of Two Kinds of Olefins and Carbon Monoxide / 413 14.5 Asymmetric Polymerization of Other Olefins with CO / 414 14.6 Chemical Transformations of Optically Active Polyketones / 415 14.7 Conformational Studies on the Optically Active Polyketones / 416 14.8 Conclusions / 419 15 Synthesis and Function of Chiral p-Conjugated Polymers from Phenylacetylenes 423 Toshiki Aoki, Takashi Kaneko, and Masahiro Teraguchi 15.1 Introduction / 423 15.2 Helix-sense-selective Polymerization (HSSP) of Substituted Phenylacetylenes and Function of the Resulting One-handed Helical Poly(phenylacetylene)s / 425 15.3 Chiral Desubstitution of Side Groups in Membrane State / 439 15.4 Synthesis of Chiral Polyradicals / 446 16 P-Stereogenic Oligomers, Polymers, and Related Cyclic Compounds 457 Yasuhiro Morisaki and Yoshiki Chujo 16.1 Introduction / 457 16.2 P-Stereogenic Oligomers Containing Chiral "P" Atoms in the Main Chain / 458 16.3 P-Stereogenic Polymers Containing Chiral "P" Atoms in the Main Chain / 470 16.4 Cyclic Phosphines Using P-Stereogenic Oligomers as Building Blocks / 475 16.5 Conclusions / 485 INDEX 489

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Book SynopsisThis book is the first of its kindto reflect upon theintense and rapidly growing interest in open geodesic polyaromatic molecules, specifically focusing on their synthesis and reactivity in metal binding reactions. The book broadly covers all aspects related to the fullerene fragment chemistry: current synthetic techniques, description of the available members of this new family (which has grown tomore thantwo dozens members, with none being available commercially), molecular geometry and trends in the solid state packing, as well as extensions into physical properties and new buckybowl-based molecules and materials. It covers fundamental research related to a new class of hydrocarbons, namely open geodesic polyarenes that map onto the surfaces of fullerenes (and referred to as fullerene fragments or buckybowls.Trade Review“Despite the many exciting papers published since this book became available in 2012, this monograph will be a valuable addition to any library, an enjoyable page turner for aficionados of hydrocarbon chemistry, and a treasure trove for advanced students of organic chemistry.” (Chemistry International, 1 May 2013)Table of ContentsPREFACE vii FOREWORD xi CONTRIBUTORS xiii ACRONYMS xvii 1 MOLECULAR CLIPS AND TWEEZERS WITH CORANNULENE PINCERS 1 Andrzej Sygula and Willard E. Collier 2 SYNTHESIS OF BOWL-SHAPED AND BASKET-SHAPED FULLERENE FRAGMENTS VIA BENZANNULATED ENYNE---ALLENES 41 Kung K. Wang, Hu Cui, and Bo Wen 3 ANIONS OF BUCKYBOWLS 63 David Eisenberg, Roy Shenhar, and Mordecai Rabinovitz 4 CURVED p-CONJUGATED STABLE OPEN-SHELL SYSTEMS POSSESSING THREE-DIMENSIONAL MOLECULAR/ELECTRONIC SPIN STRUCTURES 95 Yasushi Morita and Akira Ueda 5 EXPERIMENTAL AND CALCULATED PROPERTIES OF FULLERENE AND NANOTUBE FRAGMENTS 135 Derek R. Jones, Praveen Bachawala, and James Mack 6 COORDINATION PREFERENCES OF BOWL-SHAPED POLYAROMATIC HYDROCARBONS 157 Alexander S. Filatov and Marina A. Petrukhina 7 SUMANENES: SYNTHESIS AND COMPLEXATION 187 Toshikazu Hirao and Toru Amaya 8 r-BONDED TRANSITION METAL COMPLEXES OF POLYCYCLIC AROMATIC CARBON COMPOUNDS 205 Paul R. Sharp 9 HEMISPHERICAL GEODESIC POLYARENES: ATTRACTIVE TEMPLATES FOR THE CHEMICAL SYNTHESIS OF UNIFORM-DIAMETER ARMCHAIR NANOTUBES 235 Anthony P. Belanger, Katharine A. Mirica, James Mack, and Lawrence T. Scott 10 AROMATIC BELTS AS SECTIONS OF NANOTUBES 259 Gaston R. Schaller and Rainer Herges 11 CYCLOPARAPHENYLENES: THE SHORTEST POSSIBLE SEGMENTS OF ARMCHAIR CARBON NANOTUBES 291 Xia Tian and Ramesh Jasti 12 CONJUGATED MOLECULAR BELTS BASED ON 3D BENZANNULENE SYSTEMS 311 Masahiko Iyoda, Yoshiyuki Kuwatani, Tohru Nishinaga, Masayoshi Takase, and Tomohiko Nishiuchi 13 TOWARD FULLY UNSATURATED DOUBLE-STRANDED CYCLES 343 Malte Standera and A. Dieter Schl€uter 14 BENT PYRENES: SPRINGBOARDS TO AROMATIC BELTS? 367 Graham J. Bodwell, Gandikota Venkataramana, and Unikela Kiran Sagar INDEX 401

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Book SynopsisThe "Gold Standard" in Biochemistry text books, Biochemistry 4e, is a modern classic that has been thoroughly revised. Don and Judy Voet explain biochemical concepts while offering a unified presentation of life and its variation through evolution.Table of ContentsGuide to Media Resources xvi PART I INTRODUCTION AND BACKGROUND 1 1 Life 3 2 Aqueous Solutions 40 3 Thermodynamic Principles: A Review 52 PART II BIOMOLECULES 65 4 Amino Acids 67 5 Nucleic Acids, Gene Expression, and Recombinant DNA Technology 82 6 Techniques of Protein and Nucleic Acid Purifications 129 7 Covalent Structures of Proteins and Nucleic Acids 163 8 Three-Dimensional Structures of Proteins 221 9 Protein Folding, Dynamics, and Structural Evolution 278 10 Hemoglobin: Protein Function in Microcosm 323 11 Sugars and Polysaccharides 359 12 Lipids and Membranes 386 PART III MECHANISMS OF ENZYME ACTION 467 13 Introduction to Enzymes 469 14 Rates of Enzymatic Reactions 482 15 Enzymatic Catalysis 506 PART IV METABOLISM 557 16 Introduction to Metabolism 559 17 Glycolysis 593 18 Glycogen Metabolism 638 19 Signal Transduction 671 20 Transport through Membranes 744 21 Citric Acid Cycle 789 22 Electron Transport and Oxidative Phosphorylation 823 23 Other Pathways of Carbohydrate Metabolism 871 24 Photosynthesis 901 25 Lipid Metabolism 940 26 Amino Acid Metabolism 1019 27 Energy Metabolism: Integration and Organ Specialization 1088 28 Nucleotide Metabolism 1107 PART V EXPRESSION AND TRANSMISSION OF GENETIC INFORMATION 1143 29 Nucleic Acid Structures 1145 30 DNA Replication, Repair, and Recombination 1173 31 Transcription 1260 32 Translation 1338 33 Viruses: Paradigms for Cellular Function W-1 34 Eukaryotic Gene Expression W-53 35 Molecular Physiology W-165 (Chapters 33-35 are available on our website, www.wiley.com/college/voet) xii

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Book SynopsisThis book provides the fundamentals, recent developments, and future research needs for critical mercury transformation and transport processes, as well as the experimental methods that have been employed in recent studies.Trade ReviewJOURNAL OF APPLIED TOXICOLOGY BRITISH TOXICOLOGY SOCIETY NEW ENVIRONMENTAL CHEMISTRY GROUP TOXICOLOGY ECOTOXICOLOGY INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCES GREEN CHEMISTRY ENVIRONMENTAL ENGINEERING APPLIED GEOCHEMISTRY CHEMICAL & ENGINEERING NEWS CLINICAL TOXICOLOGY ENVIRONMENTAL GEOSCIENCES ENVIRONMENTAL SCIENCE AND TECHNOLOGY ENVIRONMENTAL TOXICOLOGY & CHEMISTRY INSTRUMENTATION SCIENCE & TECHNOLOGY INTERNATIONAL JOURNAL OF TOXICOLOGY JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH SCIENCE NEWS TOXICOLOGY MECHANISMS, AND METHODSTable of ContentsPREFACE xiii ACKNOWLEDGMENTS xv CONTRIBUTORS xvii 1 OVERVIEW OF MERCURY IN THE ENVIRONMENT 1 Guangliang Liu, Yong Cai, Nelson O’Driscoll, Xinbin Feng, and Guibin Jiang 1.1 Introduction / 1 1.2 Toxicity and Health Risks of Mercury Exposure / 2 1.3 Sources of Mercury / 2 1.4 Overview of Mercury Biogeochemical Cycling / 7 1.5 Structure of the Book / 8 1.6 Concluding Remarks / 9 References / 9 PART I ANALYTICAL DEVELOPMENTS 13 2 ADVANCES IN SPECIATION ANALYSIS OF MERCURY IN THE ENVIRONMENT 15 Yanbin Li, Yongguang Yin, Guangliang Liu, and Yong Cai 2.1 Introduction / 15 2.2 Sample Preparation for Hg Speciation in Environmental Samples / 16 2.3 Application of GC Technique in Hg Speciation Analysis / 32 2.4 Application of HPLC Technique in Hg Speciation Analysis / 36 2.5 Application of Capillary Electrophoresis Techniques in Hg Speciation Analysis / 39 2.6 Application of X-Ray Absorption Spectroscopy in Probing Chemical Microenvironment of Hg / 40 2.7 Application of Stable Isotope Dilution Technique in Mercury Speciation Analysis / 41 2.8 Summary / 43 References / 44 3 MEASURING GAS PHASE MERCURY EMISSIONS FROM INDUSTRIAL EFFLUENTS 59 Samuel J. Ippolito, Ylias M. Sabri, and Suresh K. Bhargava 3.1 Introduction / 59 3.2 Standardized Methods for Measuring Mercury / 72 3.3 Mercury Continuous Emission Monitors (CEMs) / 81 3.4 Future Outlook / 95 References / 96 PART II SPECIATION AND TRANSFORMATION 111 4 ATMOSPHERIC CHEMISTRY OF MERCURY 113 Che-Jen Lin, Pattaraporn Singhasuk, and Simo O. Pehkonen 4.1 Introduction / 113 4.2 The Overall Picture / 114 4.3 Chemical Transformations in the Gas Phase / 118 4.4 Chemical Transformations in the Aqueous Phase / 131 4.5 Redox Chemistry at the Interface Between the Atmosphere and Earth’s Surfaces / 136 4.6 Atmospheric Implications of the Identified Redox Pathways / 139 4.7 Future Research Needs / 143 References / 144 5 MICROBIAL TRANSFORMATIONS IN THE MERCURY CYCLE 155 Chu-Ching Lin, Nathan Yee, and Tamar Barkay 5.1 Introduction / 155 5.2 Mercury Methylation / 158 5.3 Methylmercury Degradation / 168 5.4 Redox Cycling of Inorganic Hg / 169 5.5 Conclusions / 179 References / 180 6 PHOTOREACTIONS OF MERCURY IN AQUATIC SYSTEMS 193 Emma E. Vost, Marc Amyot, and Nelson J. O’Driscoll 6.1 Significance of Mercury Photoreactions / 193 6.2 Concepts in Mercury Photoreactions / 194 6.3 Current Methods in Mercury Photochemistry / 209 6.4 Summary / 211 References / 212 7 CHEMICAL SPECIATION OF MERCURY IN SOIL AND SEDIMENT 219 Ulf Skyllberg 7.1 Introduction / 219 7.2 Physicochemical Properties, Oxidation States, Chemical Forms, Structures, and Concentrations of Mercury in the Environment / 220 7.3 Aqueous Phase: Major Ligands and Their Affinities for Mercury(II) / 222 7.4 Liquid and Solid Phases of Mercury in Soils and Sediments / 229 7.5 Reactions of Mercury(II) with Soil and Sediment Particle Surfaces / 231 7.6 Stabilization of Nanoparticulate Mercury(II) Sulfides by Natural Organic Matter / 237 7.7 Solubility and Chemical Speciation of Mercury(II) in Soils and Sediments / 237 7.8 Methods for Studying the Chemistry of Mercury(II) in Soils and Sediments / 248 7.9 Future Research Needs / 249 References / 252 8 THE EFFECTS OF DISSOLVED ORGANIC MATTER ON MERCURY BIOGEOCHEMISTRY 259 Chase A. Gerbig, Joseph N. Ryan, and George R. Aiken 8.1 Introduction / 259 8.2 Dissolved Organic Matter / 260 8.3 Field Observations / 263 8.4 Effects of DOM on Mercury Distributions Between Solution and Particles / 265 8.5 Mercury Binding Strength / 268 8.6 Mercury Binding Environment / 271 8.7 Methylmercury Binding Strength and Environment / 274 8.8 DOM and Mercury Mineral Dissolution / 276 8.9 DOM and Mercury Mineral Precipitation / 280 References / 284 9 TRACKING GEOCHEMICAL TRANSFORMATIONS AND TRANSPORT OF MERCURY THROUGH ISOTOPE FRACTIONATION 293 Holger Hintelmann and Wang Zheng 9.1 Introduction / 293 9.2 Fractionation of Mercury Isotopes in Environmental Processes / 300 9.3 Hg Isotope Variations in Nature / 315 9.4 Summary / 319 References / 320 PART III TRANSPORT AND FATE 329 10 ATMOSPHERIC TRANSPORT OF MERCURY 331 Oleg Travnikov 10.1 Introduction / 331 10.2 General Concepts of Mercury Cycling in the Atmosphere / 331 10.3 Methods for Studying Atmospheric Mercury Transport / 336 10.4 Assessments of Airborne Mercury Pollution / 342 10.5 Knowledge Gaps / 354 References / 356 11 ADSORPTION OF MERCURY ON SOLIDS IN THE AQUATIC ENVIRONMENT 367 Guangliang Liu, Yanbin Li, and Yong Cai 11.1 Introduction / 367 11.2 Adsorption of Mercury on Solids / 369 11.3 Role of Colloids in Mercury Adsorption / 374 11.4 Concluding Remarks / 380 References / 381 12 EXCHANGE OF ELEMENTAL MERCURY BETWEEN THE OCEANS AND THE ATMOSPHERE 389 Asif Qureshi, Matthew Macleod, Elsie Sunderland, and Konrad Hungerbu¨ hler 12.1 Introduction / 389 12.2 Models of Gas Exchange of Elemental Mercury at the Air–Sea Interface / 390 12.3 Field Studies of Ocean-To-Air Fluxes of Mercury / 398 12.4 Rate Constants for Reduction and Oxidation of Mercury Species in Ocean Waters / 400 12.5 Modeling Studies Estimating Oceanic Air–Sea Exchange / 411 12.6 Conclusions and Future Directions / 415 References / 416 13 EXCHANGE OF MERCURY BETWEEN THE ATMOSPHERE AND TERRESTRIAL ECOSYSTEMS 423 Mae Sexauer Gustin 13.1 General Overview / 423 13.2 Methods and Tools Applied for Measurement and Understanding of Air–Terrestrial Surface Exchange / 425 13.3 Measured Fluxes / 433 13.4 Conclusions / 442 References / 444 PART IV BIOACCUMULATION, TOXICITY, AND METALLOMICS 453 14 BIOACCUMULATION AND BIOMAGNIFICATION OF MERCURY THROUGH FOOD WEBS 455 Karen Kidd, Meredith Clayden, and Tim Jardine 14.1 Introduction / 455 14.2 Mercury in Aquatic and Terrestrial Organisms / 457 14.3 Mercury within Organisms / 464 14.4 Factors Affecting Mercury in Biota / 465 14.5 Biomagnification of Mercury Through Food Webs / 474 14.6 Mercury Stable Isotopes in Bioaccumulation Studies / 481 14.7 Case Study—Kejimkujik National Park and Historic Site, Nova Scotia, Canada / 482 14.8 Conclusions / 484 References / 485 15 A REVIEW OF MERCURY TOXICITY WITH SPECIAL REFERENCE TO METHYLMERCURY 501 Mineshi Sakamoto, Katsuyuki Murata, Akiyoshi Kakita, and Masanori Sasaki 15.1 Introduction / 501 15.2 Global Mercury Emission into the Atmosphere / 502 15.3 Metabolism and Toxicity of Chemical Forms of Mercury / 503 15.4 Risk Assessment of Prenatal Exposure to Methylmercury / 509 15.5 Risks and Benefits of Fish Consumption for Brain Development / 510 15.6 Exceptional Methylmercury Exposure Through Rice / 510 15.7 Summary / 511 References / 511 16 METALLOMICS OF MERCURY: ROLE OF THIOLAND SELENOL-CONTAINING BIOMOLECULES 517 Feiyue Wang, Marcos Lemes, and Mohammad A.K. Khan 16.1 Introduction / 517 16.2 Metallomics of Mercury / 517 16.3 Mercury and Methylmercury Complexes with Thiol-Containing Biomolecules / 519 16.4 Mercury and Methylmercury Binding to Selenol-Containing Biomolecules / 522 16.5 Lability of Mercury or Methylmercury Complexes with Thiols or Selenols / 524 16.6 Thiol-Containing Biomolecules in the Uptake and Metabolism of Mercury / 526 16.7 Selenium Aided Biomineralization of Mercury and Methylmercury / 529 16.8 Analytical and Modeling Approaches / 531 16.9 Conclusion / 538 References / 538 17 HUMAN HEALTH SIGNIFICANCE OF DIETARY EXPOSURES TO METHYLMERCURY 545 Anna L. Choi and Philippe Grandjean 17.1 Introduction / 545 17.2 Methylmercury Exposure / 546 17.3 Nutrients in Fish and Seafood / 548 17.4 Major Prospective Cohort Studies / 549 17.5 Health Effects / 552 17.6 Cardiovascular Outcomes / 555 17.7 Nutrient and Methylmercury Exposure as Predictors of Developmental Outcomes / 556 17.8 Confounding Variables / 557 17.9 Risk Assessment and Exposure Imprecision / 558 17.10 Conclusions / 559 References / 561 INDEX 569

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Book SynopsisProviding an overview of the latest computational approaches to estimate rate constants for thermal reactions, this book addresses the theories behind various first-principle and approximation methods that have emerged in the last twenty years with validation examples. It presents in-depth applications of those theories to a wide range of basic and applied research areas. When doing modeling and simulation of chemical reactions (as in many other cases), one often has to compromise between higher-accuracy/higher-precision approaches (which are usually time-consuming) and approximate/lower-precision approaches (which often has the advantage of speed in providing results). This book covers both approaches. It is augmented by a wide-range of applications of the above methods to fuel combustion, unimolecular and bimolecular reactions, isomerization, polymerization, and to emission control of nitrogen oxides. An excellent resource for academics and industry members in physical chemistry, cheTable of ContentsPREFACE xiii Herbert DaCosta and Maohong Fan CONTRIBUTORS xv PART I METHODS 1 1. Overview of Thermochemistry and Its Application to Reaction Kinetics 3 Elke Goos and Alexander Burcat 1.1. History of Thermochemistry 3 1.2. Thermochemical Properties 5 1.3. Consequences of Thermodynamic Laws to Chemical Kinetics 8 1.4. How to Get Thermochemical Values? 10 1.5. Accuracy of Thermochemical Values 16 1.6. Representation of Thermochemical Data for Use in Engineering Applications 21 1.7. Thermochemical Databases 26 1.8. Conclusion 27 2. Calculation of Kinetic Data Using Computational Methods 33 Fernando P. Cossío 2.1. Introduction 33 2.2. Stationary Points and Potential Energy Hypersurfaces 34 2.3. Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects 38 2.4. Estimate of Relative Free Energies: Standard States 47 2.5. Theoretical Approximate Kinetic Constants and Treatment of Data 50 2.6. Selected Examples 51 2.7. Conclusions and Outlook 61 3. Quantum Instanton Evaluation of the Kinetic Isotope Effects and of the Temperature Dependence of the Rate Constant 67 Jiøí Vanícek 3.1. Introduction 67 3.2. Arrhenius Equation, Transition State Theory, and the Wigner Tunneling Correction 68 3.3. Quantum Instanton Approximation for the Rate Constant 69 3.4. Kinetic Isotope Effects 71 3.5. Temperature Dependence of the Rate Constant 73 3.6. Path Integral Representation of Relevant Quantities 75 3.7. Examples 81 3.8. Summary 88 4. Activation Energies in Computational Chemistry—A Case Study 93 Michael Busch, Elisabet Ahlberg and Itai Panas 4.1. Introduction 93 4.2. Context and Theoretical Background 95 4.3. Computational Details 99 4.4. Recent Advances and New Results 99 4.5. Concluding Remarks 107 5. No Barrier Theory—A New Approach to Calculating Rate Constants in Solution 113 J. Peter Guthrie 5.1. Introduction 113 5.2. The Idea Behind No Barrier Theory 114 5.3. How to Define the Surface and Find the Transition State 118 5.4. What is Needed for a Calculation? 124 5.5. Applications to Date 125 5.6. Future Prospects for NBT 140 PART II MINIREVIEWS AND APPLICATIONS 147 6. Quantum Chemical and Rate Constant Calculations of Thermal Isomerizations, Decompositions, and Ring Expansions of Organic Ring Compounds, Its Significance to Cohbusion Kinetics 149 Faina Dubnikova and Assa Lifshitz 6.1. Prologue 149 6.2. Small Organic Ring Compounds 152 6.3. Pyrrole and Indole 156 6.4. Dihydrofurans and Dihydrobenzofurans 160 6.5. Naphthyl Acetylene–Naphthyl Ethylene 166 6.6. Ring Expansion Processes 168 6.7. Benzoxazole–Benzisoxazoles 173 6.8. Conclusion 181 7. Challenges in the Computation of Rate Constants for Lignin Model Compounds 191 Ariana Beste and A.C. Buchanan, III 7.1. Lignin: A Renewable Source of Fuels and Chemicals 191 7.2. Mechanistic Study of Lignin Model Compounds 196 7.3. Computational Investigation of the Pyrolysis of β-O-4 Model Compounds 201 7.4. Case Studies: Substituent Effects on Reactions of Phenethyl Phenyl Ethers 214 7.5. Conclusions and Outlook 232 8. Quantum Chemistry Study on the Pyrolysis Mechanisms of Coal-Related Model Compounds 239 Baojun Wang, Riguang Zhang and Lixia Ling 8.1. Introduction to the Application of Quantum Chemistry Calculation to Investigation on Models of Coal Structure 239 8.2. The Model for Coal Structure and Calculation Methods 240 8.3. The Pyrolysis Mechanisms of Coal-Related Model Compounds 243 8.4. Conclusion 276 9. Ab Initio Kinetic Modeling of Free-Radical Polymerization 283 Michelle L. Coote 9.1. Introduction 283 9.2. Ab Initio Kinetic Modeling 287 9.3. Quantum Chemical Methodology 291 9.4. Case Study: RAFT Polymerization 296 9.5. Outlook 300 10. Intermolecular Electron Transfer Reactivity for Organic Compounds Studied Using Marcus Cross-Rate Theory 305 Stephen F. Nelsen and Jack R. Pladziewicz 10.1. Introduction 305 10.2. Determination of ∆G‡ii (fit) Values 307 10.3. Why is the Success of Cross-Rate Theory Surprising? 309 10.4. Major Factors Determining Intrinsic Reactivities of Hydrazine Couples 310 10.5. Nonhydrazine Couples 315 10.6. Comparison of D∆G‡ii (fit) with D∆G‡ii (self) Values 318 10.7. Estimation of Hab from Experimental Exchange Rate Constants and DFT-Computed l 320 10.8. Comparison with Gas-Phase Reactions 333 10.9. Conclusions 333 References 334 INDEX 337

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Book SynopsisSpencer''s Chemistry: Structure and Dynamics is the most successful reform project published for the General Chemistry course. The authors have built the text on the recommendations of the ACS''s Task Force on the General Chemistry Curriculum and suggestions from the adopters of previous editions. This innovative text provides a sixteen-chapter introduction to the fundamental concepts of chemistry. The material is supplemented by special topics at the end of each chapter. There are three major themes that link the content of the book: the process of science, the relationship between molecular structure and physical/chemical properties, and the relationship between the microscopic and macroscopic levels. Spencer''s Chemistry can work successfully in both small and large lecture courses.Table of ContentsChapter 1 Elements and Compounds 1 1.1 Chemistry: A Definition, 2 1.2 Elements, Compounds, and Mixtures, 3 1.3 Atomic Symbols, 4 1.4 Chemical Formulas, 5 1.5 Evidence for the Existence of Atoms, 6 1.6 The Role of Measurement in Chemistry, 7 1.7 The Structure of Atoms, 9 1.8 Atomic Number and Mass Number, 11 1.9 Isotopes, 12 1.10 The Difference Between Atoms and Ions, 14 1.11 Polyatomic Ions, 16 1.12 The Periodic Table, 16 1.13 The Macroscopic, Atomic and Symbolic Worlds of Chemistry, 18 1.14 The Mass of an Atom, 19 1.15 Chemical Reactions and the Law of Conservation of Atoms, 21 1.16 Chemical Equations as a Representation of Chemical Reactions, 21 1.17 Balancing Chemical Equations, 22 Chapter 2 The Mole: The Link between the Macroscopic and the Atomic Worlds of Chemistry 31 2.1 The Mole as the Bridge Between the Macroscopic and Atomic Scales, 32 2.2 The Mole as a Collection of Atoms, 33 2.3 Converting Grams into Moles and Number of Atoms, 35 2.4 The Mole as a Collection of Molecules, 37 2.5 Percent by Mass, 40 2.6 Determining the Formula of a Compound, 41 2.7 Two Views of Chemical Equations: Molecules Versus Moles, 45 2.8 Mole Ratios and Chemical Equations, 46 2.9 Stoichiometry, 48 2.10 The Stoichiometry of the Breathalyzer, 49 2.11 The Nuts and Bolts of Limiting Reagents, 50 2.12 Density, 53 2.13 Solute, Solvent, and Solution, 54 2.14 Concentration, 55 2.15 Molarity as a Way to Count Particles in a Solution, 56 2.16 Dilution Calculations, 58 2.17 Solution Stoichiometry, 59 Problems, 63 Chapter 3 The Structure of the Atom 71 3.1 Rutherford’s Model of the Atom, 72 3.2 Particles and Waves, 73 3.3 Light and Other Forms of Electromagnetic Radiation, 74 3.4 Atomic Spectra, 76 3.5 The Wave-Packet Model of Electromagnetic Radiation, 77 3.6 The Bohr Model of the Atom, 79 3.7 The Energy States of the Hydrogen Atom, 80 3.8 Electromagnetic Radiation and Color, 82 3.9 The First Ionization Energy, 83 3.10 The Shell Model, 85 3.11 The Shell Model and the Periodic Table, 87 3.12 Photoelectron Spectroscopy and the Structure of Atoms, 88 3.13 Electron Configurations from Photoelectron Spectroscopy, 89 3.14 Allowed Combinations of Quantum Numbers, 95 3.15 Shells and Subshells of Orbitals, 96 3.16 Orbitals and the Pauli Exclusion Principle, 98 3.17 Predicting Electron Configurations, 100 3.18 Electron Configurations and the Periodic Table, 101 3.19 Electron Configurations and Hund’s Rules, 102 3.20 The Sizes of Atoms: Metallic Radii, 104 3.21 The Sizes of Atoms: Covalent Radii, 104 3.22 The Relative Sizes of Atoms and Their Ions, 105 3.23 Patterns in Ionic Radii, 107 3.24 Second, Third, Fourth, and Higher Ionization Energies, 108 3.25 Average Valence Electron Energy (AVEE), 110 3.26 AVEE and Metallicity, 111 Problems, 113 Chapter 4 The Covalent Bond 123 4.1 Valence Electrons, 124 4.2 The Covalent Bond, 125 4.3 How Does the Sharing of Electrons Bond Atoms?, 126 4.4 Using Lewis Structures to Understand the Formation of Bonds, 127 4.5 Drawing Skeleton Structures, 128 4.6 A Step-by-Step Approach to Writing Lewis Structures, 129 4.7 Molecules That Don’t Seem to Satisfy the Octet Rule, 131 4.8 Bond Lengths, 134 4.9 Resonance Hybrids, 136 4.10 Electronegativity, 139 4.11 Partial Charge, 141 4.12 Formal Charge, 142 4.13 The Shapes of Molecules, 145 4.14 Predicting the Shapes of Molecules (The Electron Domain Model), 148 4.15 The Role of Nonbonding Electrons in the ED Model, 151 4.16 Bond Angles, 154 4.17 The Difference Between Polar Bonds and Polar Molecules, 156 Problems, 158 Special Topics 4A.1 Valence Bond Theory, 165 4A.2 Hybrid Atomic Orbitals, 166 4A.3 Molecules with Double and Triple Bonds, 169 4A.4 Molecular Orbital Theory, 170 Problems, 176 Chapter 5 Ionic and Metallic Bonds 177 5.1 Metals, Nonmetals, and Semimetals, 178 5.2 The Active Metals, 178 5.3 Main-Group Metals and Their Ions, 180 5.4 Main-Group Nonmetals and Their Ions, 181 5.5 Transition Metals and Their Ions, 184 5.6 Chemistry and Color, 184 5.7 Predicting the Formulas of Ionic Compounds, 185 5.8 Predicting the Products of Reactions That Produce Ionic Compounds, 186 5.9 Oxides, Peroxides, and Superoxides, 188 5.10 The Ionic Bond, 189 5.11 Structures of Ionic Compounds, 190 5.12 Metallic Bonds, 191 5.13 The Relationship among Ionic, Covalent, and Metallic Bonds, 192 5.14 Bond-Type Triangles, 197 5.15 Properties of Metallic, Covalent, and Ionic Compounds, 201 5.16 Oxidation Numbers, 201 5.17 Calculating Oxidation Numbers, 204 5.18 Oxidation–Reduction Reactions, 207 5.19 Nomenclature, 209 Problems, 213 Chapter 6 Gases 221 6.1 Temperature, 222 6.2 Temperature as a Property of Matter, 223 6.3 The States of Matter, 224 6.4 Elements or Compounds That Are Gases at Room Temperature, 225 6.5 The Properties of Gases, 226 6.6 Pressure versus Force, 227 6.7 Atmospheric Pressure, 229 6.8 Boyle’s Law, 231 6.9 Amontons’ Law, 232 6.10 Charles’ Law, 233 6.11 Gay-Lussac’s Law, 234 6.12 Avogadro’s Hypothesis, 234 6.13 The Ideal Gas Equation, 236 6.14 Dalton’s Law of Partial Pressures, 237 6.15 Ideal Gas Calculations: Part I, 240 6.16 Ideal Gas Calculations: Part II, 244 6.17 The Kinetic Molecular Theory, 246 6.18 How the Kinetic Molecular Theory Explains the Gas Laws, 247 6.19 Graham’s Laws of Diffusion and Effusion, 250 Problems, 252 Special Topics 6A.1 Deviations from Ideal Gas Law Behavior: The van der Waals Equation, 259 6A.2 Analysis of the van der Waals Constants, 262 Problems, 263 Chapter 7 Making and Breaking of Bonds 264 7.1 Energy, 265 7.2 Heat, 268 7.3 Heat and the Kinetic Molecular Theory, 268 7.4 Specific Heat, 269 7.5 State Functions, 273 7.6 The First Law of Thermodynamics, 274 7.7 Work, 276 7.8 The Enthalpy of a System, 280 7.9 Enthalpies of Reaction, 282 7.10 Enthalpy as a State Function, 285 7.11 Standard-State Enthalpies of Reaction, 287 7.12 Calculating Enthalpies of Reaction, 288 7.13 Enthalpies of Atom Combination, 289 7.14 Using Enthalpies of Atom Combination to Probe Chemical Reactions, 296 7.15 Bond Length and the Enthalpy of Atom Combination, 299 7.16 Hess’s Law, 300 7.17 Enthalpies of Formation, 301 Problems, 305 Chapter 8 Liquids and Solutions 313 8.1 The Structure of Gases, Liquids, and Solids, 314 8.2 Intermolecular Forces, 316 8.3 Relative Strengths of Intermolecular Forces, 320 8.4 The Kinetic Theory of Liquids, 324 8.5 The Vapor Pressure of a Liquid, 325 8.6 Melting Point and Freezing Point, 328 8.7 Boiling Point, 330 8.8 Phase Diagrams, 332 8.9 Hydrogen Bonding and the Anomalous Properties of Water, 333 8.10 Solutions: Like Dissolves Like, 334 8.11 Hydrophilic and Hydrophobic Molecules, 337 8.12 Soaps, Detergents, and Dry-Cleaning Agents, 339 8.13 Why Do Some Solids Dissolve in Water?, 341 8.14 Solubility Equilibria, 344 8.15 Solubility Rules, 346 8.16 Net Ionic Equations, 347 Problems, 349 Special Topics 8A.1 Colligative Properties, 357 8A.2 Depression of the Partial Pressure of a Solvent, 358 8A.3 Boiling Point Elevation, 361 8A.4 Freezing Point Depression, 363 Problems, 365 Chapter 9 Solids 367 9.1 Types of Solids, 368 9.2 Molecular and Network Covalent Solids, 369 9.3 The Physical Properties of Molecular and Network Covalent Solids, 372 9.4 Metallic Solids, 373 9.5 Physical Properties That Result from the Structure of Metals, 374 9.6 The Structure of Metals, 375 9.7 Coordination Numbers and the Structures of Metals, 378 9.8 Unit Cells: The Simplest Repeating Unit in a Crystal, 379 9.9 Solid Solutions and Intermetallic Compounds, 380 9.10 Semimetals, 381 9.11 Ionic Solids, 382 9.12 The Search for New Materials, 385 9.13 Measuring the Distance Between Particles in a Unit Cell, 388 9.14 Determining the Unit Cell of a Crystal, 389 9.15 Calculating the Size of an Atom or Ion, 391 Problems, 392 Special Topics 9A.1 Defects, 397 9A.2 Metals, Semiconductors, and Insulators, 398 9A.3 Thermal Conductivity, 401 9A.4 Thermal Expansion, 402 9A.5 Glass and Other Ceramics, 403 Problems, 407 Chapter 10 The Connection Between Kinetics and Equilibrium 408 10.1 Reactions That Don’t Go to Completion, 409 10.2 Gas-Phase Reactions, 411 10.3 The Rate of a Chemical Reaction, 413 10.4 The Collision Theory Model of Gas-Phase Reactions, 415 10.5 Equilibrium Constant Expressions, 418 10.6 Reaction Quotients: A Way to Decide Whether a Reaction is at Equilibrium, 423 10.7 Changes in Concentration That Occur as a Reaction Comes to Equilibrium, 425 10.8 Hidden Assumptions That Make Equilibrium Calculations Easier, 430 10.9 What Do We Do When the Assumption Fails?, 434 10.10 The Effect of Temperature on an Equilibrium Constant, 436 10.11 Le Châtelier’s Principle, 437 10.12 Le Châtelier’s Principle and the Haber Process, 443 10.13 What Happens When a Solid Dissolves in Water?, 445 10.14 The Solubility Product Expression, 446 10.15 The Relationship Between Ksp and the Solubility of a Salt, 448 10.16 The Role of the Ion Product (Qsp) in Solubility Calculations, 451 10.17 The Common-Ion Effect, 453 Problems, 458 Chapter 11 Acids and Bases 468 11.1 Properties of Acids and Bases, 469 11.2 The Arrhenius Definition of Acids and Bases, 469 11.3 The Brønsted–Lowry Definition of Acids and Bases, 470 11.4 Conjugate Acid–Base Pairs, 472 11.5 The Role of Water in the Brønsted Model, 474 11.6 To What Extent Does Water Dissociate to Form Ions?, 475 11.7 pH as a Measure of the Concentration of the H3O+ Ion, 478 11.8 Relative Strengths of Acids and Bases, 481 11.9 Relative Strengths of Conjugate Acid–Base Pairs, 485 11.10 Relative Strengths of Different Acids and Bases, 486 11.11 Relationship of Structure to Relative Strengths of Acids and Bases, 490 11.12 Strong Acid pH Calculations, 494 11.13 Weak Acid pH Calculations, 494 11.14 Base pH Calculations, 500 11.15 Mixtures of Acids and Bases: Buffers, 504 11.16 Buffers and Buffer Capacity, 506 11.17 Buffers in the Body, 510 11.18 Acid–Base Reactions, 511 11.19 pH Titration Curves, 513 Problems, 520 Special Topics 11A.1 Diprotic Acids, 530 11A.2 Diprotic Bases, 534 11A.3 Compounds That Could Be Either Acids or Bases, 536 Problems, 539 Chapter 12 Oxidation–Reduction Reactions 540 12.1 Common Oxidation–Reduction Reactions, 541 12.2 Determining Oxidation Numbers, 542 12.3 Recognizing Oxidation–Reduction Reactions, 544 12.4 Voltaic Cells, 548 12.5 Standard Cell Potentials, 551 12.6 Oxidizing and Reducing Agents, 553 12.7 Relative Strengths of Oxidizing and Reducing Agents, 554 12.8 Batteries, 559 12.9 Electrochemical Cells at Nonstandard Conditions: The Nernst Equation, 563 12.10 Electrolysis and Faraday’s Law, 567 12.11 Electrolysis of Molten NaCl, 571 12.12 Electrolysis of Aqueous NaCl, 572 12.13 Electrolysis of Water, 574 12.14 The Hydrogen Economy, 575 Problems, 576 Special Topics 12.A1 Balancing Oxidation–Reduction Equations, 585 12.A2 Redox Reactions in Acidic Solutions, 585 12.A3 Redox Reactions in Basic Solutions, 589 12.A4 Molecular Redox Reactions, 590 Problems, 592 Chapter 13 Chemical Thermodynamics 594 13.1 Spontaneous Chemical and Physical Processes, 595 13.2 Entropy and Disorder, 596 13.3 Entropy and the Second Law of Thermodynamics, 597 13.4 Standard-State Entropies of Reaction, 600 13.5 The Third Law of Thermodynamics, 600 13.6 Calculating Entropy Changes for Chemical Reactions, 601 13.7 Gibbs Free Energy, 606 13.8 The Effect of Temperature on the Free Energy of a Reaction, 612 13.9 Beware of Oversimplifications, 613 13.10 Standard-State Free Energies of Reaction, 613 13.11 Equilibria Expressed in Partial Pressures, 615 13.12 Interpreting Standard-State Free Energy of Reaction Data, 619 13.13 The Relationship between Free Energy and Equilibrium Constants, 620 13.14 The Temperature Dependence of Equilibrium Constants, 626 13.15 Gibbs Free Energies of Formation and Absolute Entropies, 630 Problems, 632 Chapter 14 Kinetics 640 14.1 The Forces That Control a Chemical Reaction, 641 14.2 Chemical Kinetics, 642 14.3 Is the Rate of Reaction Constant?, 642 14.4 Instantaneous Rates of Reaction, 644 14.5 Rate Laws and Rate Constants, 645 14.6 The Rate Law Versus the Stoichiometry of a Reaction, 646 14.7 Order and Molecularity, 647 14.8 A Collision Theory Model of Chemical Reactions, 650 14.9 The Mechanisms of Chemical Reactions, 652 14.10 Zero-Order Reactions, 654 14.11 Determining the Order of a Reaction from Rates of Reaction, 655 14.12 The Integrated Form of Zero-, First-, and Second-Order Rate Laws, 658 14.13 Determining the Order of a Reaction with the Integrated Form of Rate Laws 663 14.14 Reactions That Are First-Order in Two Reactants, 666 14.15 The Activation Energy of Chemical Reactions, 667 14.16 Catalysts and the Rates of Chemical Reactions, 669 14.17 Determining the Activation Energy of a Reaction, 671 14.18 The Kinetics of Enzyme-Catalyzed Reactions, 673 Problems, 675 Special Topics 14A.1 Deriving the Integrated Rate Laws, 686 Chapter 15 Nuclear Chemistry 688 15.1 Radioactivity, 689 15.2 The Structure of the Atom, 690 15.3 Modes of Radioactive Decay, 692 15.4 Neutron-Rich Versus Neutron-Poor Nuclides, 694 15.5 Binding Energy Calculations, 697 15.6 The Kinetics of Radioactive Decay, 700 15.7 Dating by Radioactive Decay, 703 15.8 Ionizing Versus Nonionizing Radiation, 705 15.9 Biological Effects of Ionizing Radiation, 706 15.10 Natural Versus Induced Radioactivity, 709 15.11 Nuclear Fission, 713 15.12 Nuclear Fusion, 715 15.13 Nuclear Synthesis, 717 15.14 Nuclear Medicine, 719 Problems, 720 Chapter 16 Organic Chemistry 723 16.1 What Is an Organic Compound?, 724 16.2 The Saturated Hydrocarbons or Alkanes, 726 16.3 Rotation Around C—C Bonds, 729 16.4 The Nomenclature of Alkanes, 730 16.5 The Unsaturated Hydrocarbons: Alkenes and Alkynes, 733 16.6 Aromatic Hydrocarbons and Their Derivatives, 735 16.7 The Chemistry of Petroleum Products, 737 16.8 The Chemistry of Coal, 740 16.9 Functional Groups, 742 16.10 Oxidation-Reduction Reactions, 746 16.11 Alkyl Halides, 750 16.12 Alcohols and Ethers, 752 16.13 Aldehydes and Ketones, 755 16.14 Reactions at the Carbonyl Group, 757 16.15 Carboxylic Acids and Carboxylate Ions, 759 16.16 Esters, 761 16.17 Amines, Alkaloids, and Amides, 763 16.18 Alkene Stereoisomers, 765 16.19 Stereogenic Atoms, 768 16.20 Optical Activity, 771 Problems, 774 Appendix A A.1 Systems of Units A-2 The English Units of Measurement A-2 SI Units of Measurement A-3 Derived SI Units A-4 Non-SI Units A-4 Conversion Factors A-5 A.2 Uncertainty in Measurement A-6 Systematic and Random Errors A-6 Accuracy and Precision A-7 A.3 Significant figures A-8 Addition and Subtraction with Significant Figures A-9 Multiplication and Division with Significant Figures A-10 Rounding Off A-10 A.4 Scientific Notation A-10 A.5 The Graphical Treatment of Data A-12 A.6 Significant Figures and Unit Conversion Worksheet A-15 Significant Figures A-15 Counting Significant Figures in a Measurement A-15 Measurements versus Definitions A-18 Unit Conversions A-19 Appendix B Table B.1 Values of Selected Fundamental Constants B-2 Table B.2 Selected Conversion Factors B-2 Table B.3 The Vapor Pressure of Water B-3 Table B.4 Radii of Atoms and Ions B-4 Table B.5 Ionization Energies B-6 Table B.6 Electron Affinities B-8 Table B.7 Electronegativities B-9 Table B.8 Acid-Dissociation Equilibrium Constants B-10 Table B.9 Base-Ionization Equilibrium Constants B-11 Table B.10 Solubility Product Equilibrium Constants B-12 Table B.11 Complex Formation Equilibrium Constants B-13 Table B.12 Standard Reduction Potentials B-14 Table B.13 Standard-State Enthalpies, Free Energies and Entropies of Atom Combination B- 17 Table B.14 Bond-Dissociation Enthalpies B-25 Table B.15 Electron Configuration of the First 86 Elements B-26 Table B.16 Standard-State Enthalpy of Formation, Free Energy of Formation and Absolute Entropy Data B-28 Appendix C Answers to Selected Problems C-1 Appendix D Answers to Checkpoints D-1 Photo Credits P-1 Index I-1 Modules (available at www.wiley.com/college/spencer) Module 1 Chemistry of the Nonmetals Module 2 Transition Metal Chemistry Module 3 Complex Ion Equilibria Module 4 Organic Chemistry: Structure and Nomenclature of Hydrocarbons Module 5 Organic Chemistry: Functional Groups Module 6 Organic Chemistry: Reaction Mechanisms Module 7 Polymer Chemistry Module 8 Biochemistry Module 9 Chemical Analysis

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Book SynopsisThe Spencer text is the only text that is built on independently researched pedagogy on the best way to teach General Chemistry. Chemistry: Structure and Dynamics, 5th Edition emphasises deep understanding rather than comprehensive coverage along with a focus on the development of inquiry and reasoning skills.Table of Contents1. Elements and Compounds.2. The Mole: The Link Between the Macroscopic and the Atomic World of Chemistry. 3. The Structure of the Atom. 4. The Covalent Bond. 5. Ionic and Metallic Bonds. 6. Gases. 7. Making and Breaking of Bonds. 8. Liquids and Solutions. 9. Solids. 10. An Introduction to Kinetics and Equilibrium. 11. Acids and Bases. 12. Oxidation-Reduction Reactions. 13. Chemical Thermodynamics. 14. Kinetics. 15. Chemical Analysis. Appendix A: systems of Units. Appendix B: Values of Selected Fundamental Constants, B-2. Appendix C: Answers to Selected Core Problems. Appendix D: Checkpoint Answers. Photo Credits. Index.

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Book SynopsisOne of the top ten most frequently cited journals, this series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful.Trade Review“Reviews in Computational Chemistry has been a valuable resource for researchers and students who are interested in entering a new field within computational science and engineering, who are looking to broaden their knowledge, or who are simply curious about new theories, trends and computational tools.” (Struct Chem, 7 September 2011)Table of Contents1. Brittle Fracture: From Elasticity Theory to Atomistic Simulations (Stefano Giordano, Alessandro Mattoni, and Luciano Colombo). Introduction. Essential Continuum Elasticity Theory. Conceptual Layout. The Concept of Strain. The Concept of Stress. The Formal Structure of Elasticity Theory. Constitutive Equations. The Isotropic and Homogeneous Elastic Body. Governing Equations of Elasticity and Border Conditions. Elastic Energy. Microscopic Theory of Elasticity. Conceptual Layout. Triangular Lattice with Central Forces Only. Triangular Lattice with Two-Body and Three-Body Interactions. Interatomic Potentials for Solid Mechanics. Atomic-Scale Stress. Linear Elastic Fracture Mechanics. Conceptual Layout. Stress Concentration. The Griffith Energy Criterion. Opening Modes and Stress Intensity Factors. Some Three-Dimensional Configurations. Elastic Behavior of Multi Fractured Solids. Atomistic View of Fracture. Atomistic Investigations on Brittle Fracture. Conceptual Layout. Griffith Criterion for Failure. Failure in Complex Systems. Stress Shielding at Crack-Tip. Acknowledgments. Appendix: Notation. References. 2. Dissipative Particle Dynamics (Igor V. Pivkin, Bruce Caswell, and George Em Karniadakis). Introduction. Fundamentals of DPD. Mathematical Formulation. Units in DPD. Thermostat and Schmidt Number. Integration Algorithms. Boundary Conditions. Extensions of DPD. DPD with Energy Conservation. Fluid Particle Model. DPD for Two-Phase Flows. Other Extensions. Applications. Polymer Solutions and Melts. Binary Mixtures. Amphiphilic Systems. Red Cells in Microcirculation. Summary. References. 3. Trajectory-Based Rare Event Simulations (Peter G. Bolhuis and Christoph Dellago). Introduction. Simulation of Rare Events. Rare Event Kinetics from Transition State Theory. The Reaction Coordinate Problem. Accelerating Dynamics. Trajectory-Based Methods. Outline of the Chapter. Transition State Theory. Statistical Mechanical Definitions. Rate Constants. Rate Constants from Transition State Theory. Variational TST. The Harmonic Approximation. Reactive Flux Methods. The Bennett–Chandler Procedure. The Effective Positive Flux. The Ruiz–Montero–Frenkel–Brey Method. Transition Path Sampling. Path Probability. Order Parameters. Sampling the Path Ensemble. Shooting Move. Sampling Efficiency. Biasing the Shooting Point. Aimless Shooting. Stochastic Dynamics Shooting Move. Shifting Move. Flexible Time Shooting. Which Shooting Algorithm to Choose? The Initial Pathway. The Complete Path Sampling Algorithm. Enhancement of Sampling by Parallel Tempering. Multiple-State TPS. Transition Path Sampling Applications. Computing Rates with Path Sampling. The Correlation Function Approach. Transition Interface Sampling. Partial Path Sampling. Replica Exchange TIS or Path Swapping. Forward Flux Sampling. Milestoning. Discrete Path Sampling. Minimizing the Action. Nudged Elastic Band. Action-Based Sampling. Transition Path Theory and the String Method. Identifying the Mechanism from the Path Ensemble. Reaction Coordinate and Committor. Transition State Ensemble and Committor Distributions. Genetic Neural Networks. Maximum Likelihood Estimation. Conclusions and outlook. Acknowledgments. References. 4. Understanding Metal/Metal Electrical Contact Conductance from the Atomic to Continuum Scales (Douglas L. Irving). Introduction. Factors That Influence Contact Resistance. Surface Roughness. Local Heating. Intermixing and Interfacial Contamination. Dimensions of Contacting Asperities. Computational Considerations. Atomistic Methods. Calculating Conductance of Nanoscale Asperities. Hybrid Multiscale Methods. Characterization of Defected Atoms. Selected Case Studies. Conduction Through Metallic Nanowires. Multiscale Methods Applied to Metal/Metal Contacts. Concluding Remarks. Acknowledgments. References. 5. Molecular Detailed Simulations of Lipid Bilayers (Max L. Berkowitz and James T. Kindt). Introduction. Membrane Simulation Methodology. Force Fields. Choice of the Ensemble. Verification of the Force Field. Monte Carlo Simulation of Lipid Bilayers. Detailed Simulations of Bilayers Containing Lipid Mixtures. Conclusions. References. 6. Semiclassical Bohmian Dynamics (Sophya Garashchuk, Vitaly Rassolov, and Oleg Prezhdo). Introduction. The Formalism and Its Features. The Trajectory Formulation. Features of the Bohmian Formulation. The Classical Limit of the Schrödinger Equation and the Semiclassical Regime of Bohmian Trajectories. Using Quantum Trajectories in Dynamics of Chemical Systems. Bohmian Quantum-Classical Dynamics. Mean-Field Ehrenfest Quantum-Classical Dynamics. Quantum-Classical Coupling via Bohmian Particles. Numerical Illustration of the Bohmian Quantum-Classical Dynamics. Properties of the Bohmian Quantum-Classical Dynamics. Hybrid Bohmian Quantum-Classical Phase–Space Dynamics. The Independent Trajectory Methods. The Derivative Propagation Method. The Bohmian Trajectory Stability Approach. Calculation of Energy Eigenvalues by Imaginary Time Propagation. Bohmian Mechanics with Complex Action. Dynamics with the Globally Approximated Quantum Potential (AQP). Global Energy-Conserving Approximation of the Nonclassical Momentum. Approximation on Subspaces or Spatial Domains. Nonadiabatic Dynamics. Toward Reactive Dynamics in Condensed Phase. Stabilization of Dynamics by Balancing Approximation Errors. Bound Dynamics with Tunneling. Conclusions. Acknowledgments. Appendix A: Conservation of Density within a Volume Element. Appendix B: Quantum Trajectories in Arbitrary Coordinates. Appendix C: Optimal Parameters of the Linearized Momentum on Spatial Domains in Many Dimensions. References. 7. Prospects for Career Opportunities in Computational Chemistry (Donald B. Boyd). Introduction and Overview. Methodology and Results. Proficiencies in Demand. Analysis. An Aside: Economics 101. Prognosis. Acknowledgments. References. Appendix: List of Computational Molecular Scientists. Subject Index.

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Book SynopsisA thorough, accessible, and general overview of chemosensors Providing a comprehensive overview of chemosensors?organic molecules designed to bind and sense small molecules or metal ions?and their applications, Chemosensors: Principles, Strategies, and Applications is an accessible one-stop resource for analysts, clinicians, and graduate students studying advanced chemistry and chemosensing. Chemosensors function on a molecular level, generating a signal upon binding. The book reviews their synthesis, design, and applications for detecting biological and organic molecules as well as metal ions. The text highlights applications in drug discovery and catalyses that have not been well covered elsewhere. Covering such topics as molecular recognition, detection methods, design strategies, and important biological issues, the book is broken into four sections that examine intermolecular interactions, strategies in sensor design, detection methods, and case studies in Table of ContentsContributors. Preface. SECTION 1 FORCES GOVERNING EXCHANGEABLE INTERACTIONS. 1 van der Waals Interactions and the Hydrophobic Effect (Bruce C. Gibb). 2 Ionic, Hydrogen Bond, and p –Cation Interactions (Hector Adam Velazquez and Donald Hamelberg). 3 Covalent Interactions in Chemosensor Design (Yunfeng Cheng, Xiaochuan Yang, and Binghe Wang). 4 Metal Chelation Chemistry (Dongwhan Lee). SECTION 2 STRATEGIES TOWARD BUILDING THE DESIRED BINDING MOIETY. 5 Scaffold Design Using Computational Chemistry (Dale Drueckhammer). 6 Combinatorial Search of Sensors (Marc Vendrell, Suihan Feng, and Young-Tae Chang). 7 Molecular Imprinting and Sensor Development (Yagang Zhang and Ken D. Shimizu). 8 Dendrimer-Based Sensors (Lin Pu). 9 Nanoparticles and Sensors (Yi-Cheun Yeh, Sarit S. Agasti, Krishnendu Saha, and Vincent M. Rotello). 10 Aptamer Selection, Phage Display, and Sensor Development (Hui Wang, Yan Chen, and Weihong Tan). 11 Sensor Development Using Existing Scaffolds (Hiroyasu Yamaguchi, Tomoki Ogoshi, and Akira Harada). SECTION 3 DETECTION METHODS IN CHEMOSENSING. 12 Fluorescent Detection Principles and Strategies (Raman Parkesh, Emma B. Veale, and Thorfinnur Gunnlaugsson). 13 New Fluorophore Design (Michael D. Heagy). 14 Colorimetric Sensor Design (Kevin L. Bicker, Sheryl L. Wiskur, and John J. Lavigne). 15 Electrochemical Detection (Simon R. Bayly, George Z. Chen, and Paul D. Beer). 16 Surface Plasmon Resonance and Quartz Crystal Microbalance Methods for Detection of Molecular Interactions (Yang Liu, Archana Jaiswal, Mark A. Poggi, and W. David Wilson). 17 Array-Based Sensors (Pavel Anzenbacher and Manuel A. Palacios). SECTION 4 CHEMOSENSORS: CASE STUDIES. 18 Design of Cation-Selective Synthetic Fluorescent Indicators (Christoph J. Fahrni). 19 Anion Sensors (Philip A. Gale and Claudia Caltagirone). 20 Chemosensors: Case Studies of Indicators for Organic Molecules (Oleksandr Rusin, Jorge O. Escobedo, and Robert M. Strongin). 21 Molecular Recognition Elements for Toxin and Pathogen Detection (Daniel M. Lewallen, Duane M. Hatch, and Suri S. Iyer). 22 Chemical Sensing and Detection in Forensic Science (Simon W. Lewis). Index.

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Book SynopsisDescribes twenty-one of the most important and commonly used additives A Concise Introduction to Additives for Thermoplastic Polymers focuses on additives for thermoplastic polymers and describes 21 of the most important and commonly used additives from Plasticizers and Fillers to Optical Brighteners and Anti-Microbial additives.Table of Contents1 Introduction. 1.1 Classification. References. 2 Plasticizers. 2.1 Principle of Action. 2.2 Principle of Selection. 2.3 Characterization. 2.4 Risks and Drawbacks. 2.5 Classes of Plasticizers. 2.6 Specific Examples of Application. References. 3 Fillers. 3.1 Surface Modification. 3.2 Special Applications. References. 4 Colorants. 4.1 Physics Behind a Color. 4.2 Color Index. 4.3 Test Standards. 4.4 Pigments. 4.5 Organic Colorants. References. 5 Optical Brighteners. 5.1 Basic Principles. 5.2 Measurement. 5.3 Inorganic Brighteners. 5.4 Organic Optical Brighteners. References. 6 Antimicrobial Additives. 6.1 Modes of Action. 6.2 Plasticizers. 6.3 Special Formulations. References. 7 Flame Retardants. 7.1 Mechanisms of Flame Retardants. 7.2 Smoke Suppressants. 7.3 Admixed Additives. 7.4 Bonded Additives. References. 8 Lubricants. 8.1 Principle of Action. 8.2 Methods of Incorporation. 8.3 Types of Lubricants. 8.4 Special Applications. References. 9 Antistatic Additives. 9.1 Types of Additives. 9.2 Areas of Application. 9.3 Additives in Detail. References. 10 Slip Agents. 10.1 Basic Principles of Action. 10.2 Compounds. 10.3 Special Formulations. References. 11 Surface Improvers. 11.1 Additives. References. 12 Nucleating Agents. 12.1 Crystalline Polymers. 12.2 Experimental Methods. 12.3 Classes of Nucleating Agents. 12.4 Crystallization Accelerators. 12.5 Clarifying Agents. References. 13 Antifogging Additives. 13.1 Field of Use. 13.2 Principles of Action. 13.3 Conventional Compounds. 13.4 Compounds for Grafting. References. 14 Antiblocking Additives. 14.1 Examples of Uses. References. 15 Hydrolysis. 15.1 Hydrolytic Degradation. 15.2 Polymers. References. 16 Dehydrochlorination Stabilizers. 16.1 Dehydrochlorination of PVC. 16.2 Stabilizers. 16.2.1Alkyl Tin Compounds. References. 17 Acid Scavengers. 17.1 Acid Scavenging. 17.2 Examples of Formulation. References. 18 Metal Deactivators. 18.1 Action of Metals in Polymers. 18.2 Usage. 18.3 Examples of Metal Deactivators. References. 19 Oxidative Degradation. 19.1 Autoxidation. 19.2 Inhibition of Autoxidation. References. 20 Degradation by Light. 20.1 Photolysis. 20.2 Photooxdation. 20.3 UV Stabilizers. References. 21 Blowing Agents. 21.1 Blowing Agents. 21.2 Ozone Depletion Potential. 21.3 Test Methods. 21.4 Special Applications. References. 22 Compatibilizers. 22.1 Estimation of Compatibility. 22.2 Compatibilizers. 22.3 Special Examples. References. 23 Prediction of Service Time. 23.1 Accelerated Aging. 23.2 Theory of Critical Distances. 23.3 Monte Carlo Methods. 23.4 Issues in Matrix Composites. References. 24 Safety and Hazards. 24.1 Plasticizers. 24.2 Flame Retardants. 24.3 Antifogging Agents. 24.4 Other. References. Index. Acronyms. Chemicals. General Index.

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Book SynopsisThis book details the current and future tools used in the production of bulk chemicals and biofuels developed from renewable biomass using green technologies. It describes in depth the technology used to unravel the complexity of microbial metabolism in order to produce engineering strains at time scales much faster than would occur naturally.Trade Review“This book should be valuable to engineers, biochemists, and students who seek to understand the science and practice of engineering biocatalysts for industrial applications.” (Chemical Engineering Progress, 1 January 2013)Table of ContentsForeword vii John Pierce Preface ix Contributors xi 1 Classical Strain Improvement 1 Nathan Crook and Hal S. Alper 2 Tracer-Based Analysis of Metabolic Flux Networks 35 Michael Dauner 3 Integration of “Omics” Data with Genome-Scale Metabolic Models 77 Stephen Van Dien, Priti Pharkya, and Robin Osterhout 4 Strain Improvement via Evolutionary Engineering 111 Byoungjin Kim, Jing Du, and Huimin Zhao 5 Rapid Fermentation Process Development and Optimization 133 Jun Sun and Lawrence Chew 6 The Clavulanic Acid Strain Improvement Program at DSM Anti-Infectives 169 Bert Koekman and Marcus Hans 7 Metabolic Engineering of Recombinant E. coli for the Production of 3-Hydroxypropionate 185 Tanya Warnecke Lipscomb, Matthew L. Lipscomb, Ryan T. Gill, and Michael D. Lynch 8 Complex System Engineering: A Case Study for an Unsequenced Microalga 201 Michael T. Guarnieri, Lieve M.L. Laurens, Eric P. Knoshaug, Yat-Chen Chou, Bryon S. Donohoe, and Philip T. Pienkos 9 Meiotic Recombination-Based Genome Shuffling of Saccharomyces Cerevisiae and Schefferomyces Stiptis for Increased Inhibitor Tolerance to Lignocellulosic Substrate Toxicity 233 Dominic Pinel and Vincent J.J. Martin Index 251

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Book SynopsisThis book provides up-to-date information on experimental and computational characterization of the structural and functional properties of viral proteins, which are widely involved in regulatory and signaling processes. With chapters by leading research groups, it features current information on the structural and functional roles of intrinsic disorders in viral proteomes. It systematically addresses the measles, HIV, influenza, potato virus, forest virus, bovine virus, hepatitis, and rotavirus as well as viral genomics. After analyzing the unique features of each class of viral proteins, future directions for research and disease management are presented.Table of ContentsPreface. 1. Do viral proteins possess unique features? (Vladimir Uversky). 2. Functional role of structural disorder in capsid proteins (Lars Liljas). 3. Structural disorder within the nucleoproteins and phosphoproteins of measles, Nipah and Hendra viruses (Johnny Habchi and Sonia Longhi). 4. Structural disorder within the Sendai virus nucleoprotein and phosphoprotein (Rob Ruigrok and Martin Blackledge). 5. Structural disorder in Rhabdoviridae phosphoproteins (Marc Jamin). 6. Structural disorder in matrix proteins from HiV-related viruses (Vladimir Uversky and Keith Dunker). 7. Structural disorder in proteins from influenza virus (Vladmir Uversky and Keith Dunker). 8. Structural disorder in the HIV-1 Vif protein and oilgomerization-dependent gain of structure (Assaf Friedler). 9. Order from Disorder: Structure, Function and Dynamics of the HIV-1 Transactivator of Transcription (Joe D. O’Neil). 10. Intrinsically disordered protein domains of the non structural proteins of Sesbania mosaic virus and their functional role (Handanahal S. Savithri). 11. Intrinsic disorder in genome-linked viral proteins VPgs of potyviruses (Jadwiga Chroboczek, Eugénie Hébrard, Kristiina Mäkinen, Thierry Michon and Kimmo Rantalainen). 12. Intrinsic disorder in HPV 16 E7 protein (Gonzalo de Prat-Gay). 13. The Semiliki forest virus serine protease is disordered and yet displays catalytic activity (Manuel Morillas). 14. Intrinsic disorder in the core proteins of Flaviviridae (Jean-Luc Darlix). 15. Domains 2 and 3 of non-structural protein 5A (NS5A) of hepatitis C virus is natively unfolded (Ho Sup Yoon). 16. Intrinsic disorder within phage λ N protein and interaction with the E. coli NusA protein (Kristian Schweimer). 17. The N-terminal extension region of Hordeivirus movement TGB1 protein consists of two domains with different content of disordered structure (V.V. Makarov, M.E. Tailansky, E.N. Dobrov, N.O. Kalinina).

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Book SynopsisVisualizing Everyday Chemistry is for a one-semester course dedicated to introducing chemistry to non-science students. It shows what chemistry is and what it does, by integrating words with powerful and compelling visuals and learning aids.Table of Contents1 Chemistry in Our World 2 Atoms and Elements 3 Chemical Compounds 4 Energy and Society 5 Energy of Foods 6 Physical and Chemical Changes 7 Water, and Other Solutions 8 Acids and Bases and Neutralization 9 Nuclear Chemistry 10 Energy from Electron Transfer 11 Cleaning Agents, Personal Care and Cosmetics 12 Genes, Medicines, and Drugs 13 Plastics, Pollution, and Sustainability 14 Micronutrients, Food Additives and Food Safety

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Book SynopsisExplains miniemulsion technology and techniques and why they have many distinct advantages over the conventional emulsion polymerization technology Miniemulsion Polymerization Technology comprises 10 papers by many of the world's experts on the subject.Table of ContentsPreface. 1 Miniemulsion Polymerization: An Overview (V. Mittal). 1.1 Introduction to Polymerization Techniques. 1.2 Emulsion and Miniemulsion Polymerization. 1.3 Properties of Miniemulsion Polymerization. 1.4 Controlled Miniemulsion Polymerization. 2 Multi-Functional Stabilizers in Miniemulsion Polymerization (Alain Durand). 2.1 Introduction. 2.2 Stability of Initial Monomer Droplets. 2.3 Stabilizers and Polymerization Processes. 2.4 Conclusion. 3 Structured Copolymer Particles by Miniemulsion Polymerization (V. Mittal). 3.1 Introduction. 3.2 Styrene-Dodecyl Methacrylate/Stearyl Methacrylate. 3.3 n-Butyl Methacrylate-Crosslinking Monomers. 3.4 Vinyl Acetate-Butyl Acrylate. 3.5 Butyl Acrylate-(2-Methacryloxy)ethyl)trimethyl Ammonium Chloride. 3.6 Butyl Acrylate-Methyl Methacrylate-Vinyl Acetate. 3.7 Styrene-Acrylic Acid or 2-Aminoethyl Methacrylate Hydrochloride (AEMH). 3.8 Styrene-Butyl Acrylate. 3.9 Styrene-Butadiene Rubber. 3.10 Fluoroacrylate—LaurylMethylacrylate—Methyl Methacrylate. 3.11 Polyurethane-Block-Polystyrene. 3.12 Alkyd-Acrylic. 3.13 Oil-Acrylate. 3.14 Urethane-Acrylic. 4 Encapsulation of Inorganic Nanoparticles by Miniemulsion Polymerization (Jacqueline Forcada and Jose Ramos). 4.1 Introduction. 4.2 Miniemulsion Polymerization in the Presence of Inorganic Nanoparticles. 4.3 Encapsulation of Silica Nanoparticles. 4.4 Encapsulation of Magnetite Nanoparticles. 4.5 Conclusions and Future Perspectives. 4.6 Acknowledgements. 5 Polymeric Nanocapsules by Interfacial Miniemulsion Polymerization (Guo-Rong Shan and Zhi-Hai Cao). 5.1 Introduction. 5.2 Organic Nanocapsules by Inter facial Miniemulsion Polymerization. 5.3 Organic-Inorganic Hybrid Nanocapsules by Interfacial Miniemulsion Polymerization. 5.4 Conclusions. 6 Miniemulsion Polymerization of Vegetable Oil Macromonomers (Shelby F. Thames, James W. Razvlins, and Sharathkumar K. Mendon). 6.1 Introduction and Background. 6.2 Emulsion Polymerization of Alkyds and Vegetable Oils. 6.3 (Meth)acrylated Vegetable Oil Derivatives. 6.4 Vegetable Oil Macromonomers. 6.5 The Potential for Emulsion Polymerization of Model Saturated Monomers. 6.6 Nucleation Mechanisms. 6.7 Design of Thermosetting Latex Polymers. 6.8 Classifying Monomer Solubility for Macro and Miniemulsion Polymerization. 6.9 Soybean Acrylated Monomer Synthesis. 6.10 Miniemulsion Polymerization. 6.11 Conclusions. 7 Controlled/Living Radical Polymerization in Aqueous Miniemulsion (Catherine Lefay, and Julien Nicolas). 7.1 Introduction. 7.2 Controlled/Living Radical Polymerization in Bulk/Solution: General Considerations. 7.3 Nitroxide-Mediated Miniemulsion Polymerization. 7.4 Atom Transfer Radical Miniemulsion Polymerization 188 7.5 Reversible Addition-Fragmentation Chain Transfer Miniemulsion Polymerization. 7.6 Iodine Transfer Polymerization in Miniemulsion. 7.7 Conclusion. 8 Inverse Miniemulsion Polymerization of Unsaturated Monomers (Ignác Capek). 8.1 Introduction. 8.2 General. 8.3 Kinetic Studies. 8.4 Traditional and Nonconventional Inverse Latexes. 8.5 Controlled Radical Miniemulsion Polymerization. 8.6 Amphiphilic and Associating Copolymers. 8.7 Conclusion. 8.8 Acknowledgements. 9 Double Miniemulsion Preparation for Hybrid Latexes (R.Y. Hong, G. Liu, B. Feng, and H.Z. Li). 9.1 Introduction. 9.2 Hybrids via Mini-Emulsion Polymerization. 9.3 Double-Miniemulsion Formation. 9.4 Stability. 9.5 Characterization. 9.6 Applications. 9.7 Summary. 9.8 Acknowledgments. 10 Surfactant Effect in Miniemulsion Polymerization for Biodegradable Latexes (V. Soldi, B.G. Zanetti-Ramos, and E. Minatti). 10.1 Introduction. 10.2 Miniemulsion Polymerization of Biodegradable Latexes. 10.3 Mechanisms of Surfactant Protection of Colloidal Dispersions. 10.4 Effect of Surfactants on Miniemulsion Polymerization. 10.5 Final Remarks. Index.

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Book SynopsisExplains the role of reactive intermediates in biological systems as well as in environmental remediation With its clear and systematic approach, this book examined the broad range of reactive intermediate that can be generated in biological environments, detailing the fundamental properties of each reactive intermediate. Readers gain a contemporary understanding of how these intermediates react with different compounds, with an emphasis on amino acids, peptides, and proteins. The author not only sets forth the basic chemistry and nature of reactive intermediates, he also demonstrates how the properties of the intermediates presented in the book compare with each other. Oxidation of Amino Acids, Peptides, and Proteins begins with a discussion of radical and non-radical reactive species as well as an exploration of the significance of reactive species in the atmosphere, disinfection processes, and environmental remediation. Next, the book covers such topicTable of ContentsPREFACE TO SERIES xiii INTRODUCTION xv 1 Reactive Species 1 1.1 Diseases 3 1.1.1 Neurodegenerative Diseases 3 1.1.1.1 Alzheimers Disease 5 1.1.1.2 Parkinson’s Disease 5 1.1.2 Metals in Human Diseases 6 1.2 Protein Structure 9 1.2.1 Oxidative Labeling 10 1.2.1.1 Carbonyl Labeling 10 1.2.1.2 Cysteine Residue Labeling 10 1.2.1.3 Reactive Species Labeling 10 1.2.1.4 Hydroxyl Radical Labeling 12 1.2.2 Other Techniques 13 1.3 Reactive Species 20 1.3.1 Halogen Species 20 1.3.2 Oxygen Species 21 1.3.3 Nitrogen Species 22 1.3.4 Sulfur Species 22 1.3.5 High-Valent Cr, Mn, and Fe Species 25 1.4 Reactive Species in Environmental Processes 26 1.4.1 Atmospheric Environment 26 1.4.2 Disinfection By-Products (DBP) 27 1.4.3 Oxidation Processes for Purifying Water 29 References 30 2 Acid–Base Properties 52 2.1 Dissociation Constants 54 2.2 Speciation 62 2.2.1 Protonation 62 2.2.2 Metal Complexes 63 2.2.2.1 Iron 64 2.2.2.2 Copper, Zinc, and Nickel 66 References 69 3 Halogenated Species 78 3.1 Hypohalogens 79 3.1.1 Hypochlorite 79 3.1.1.1 Kinetics of HOCl 79 3.1.1.2 Products of HOCl Oxidation 83 3.1.2 Hypobromite 88 3.1.2.1 Kinetics of HOBr 88 3.1.2.2 Products of HOBr Oxidation 89 3.1.3 Hypothiocyanous 90 3.1.3.1 Kinetics of HOSCN 91 3.1.3.2 Products of HOSCN Oxidation 92 3.2 Halamines 93 3.2.1 Hydrolysis of Halamines 93 3.2.2 Halogen Transfer by Halamines 94 3.2.3 Reduction of Halamines 96 3.3 Chlorine Dioxide 96 3.3.1 Generation of ClO2 101 3.3.2 Decomposition of ClO2 101 3.3.3 Reactivity of ClO2 104 3.3.3.1 Amino Acids, Peptides, and Proteins 104 3.4 Conclusions 109 References 110 4 Reactive Oxygen Species 122 4.1 Superoxide 122 4.1.1 Generation 122 4.1.2 Properties 123 4.1.3 Reactivity 125 4.1.4 Metalloenzymes 129 4.1.4.1 Manganese Superoxide Dismutase 131 4.1.4.2 Iron Superoxide Dismutase 134 4.1.4.3 Iron Superoxide Reductase (FeSOR) 135 4.2 Singlet Oxygen 140 4.2.1 Reactivity 142 4.3 Ozone 153 4.3.1 Reactivity 154 4.4 Hydroxyl Radical 162 4.4.1 Generation 162 4.4.2 Reactivity 164 4.4.2.1 Main-Chain Cleavage of Protein 165 4.4.2.2 Oxidation of Amino Acid Side Chains 169 Aliphatic Side Chains 169 Sulfur-Containing Side Chains 172 Acidic Side Chains 175 Basic Side Chains 175 Aromatic Side Chains 177 4.5 Conclusions 179 References 182 5 Reactive Inorganic Oxy-Species of C, N, S, and P 205 5.1 Carbon Species 206 5.1.1 Carbonate Radical 206 5.1.1.1 Generation and Properties 206 5.1.1.2 Reactivity 210 5.1.2 Peroxymonocarbonate 217 5.1.2.1 Reactivity 217 5.1.3 Carboxyl Radical 219 5.2 Nitrogen Species 220 5.2.1 Nitrogen Monoxide 220 5.2.2 Nitrogen Dioxide Radical 223 5.2.3 Peroxynitrite 224 5.2.3.1 Generation 224 5.2.3.2 Decomposition in Aqueous Solution 226 5.2.3.3 Reactivity with CO2 228 5.2.3.4 Reactivity with Inorganic and Organic Substrates 229 5.2.3.5 Reactivity with Proteins and Nonprotein Metal Centers 231 5.2.3.6 Reactivity with Amino Acids, Peptides, and Proteins 233 5.3 Sulfur Species 241 5.3.1 Oxysulfur Radicals 241 5.3.1.1 Generation 241 5.3.1.2 Reactivity 244 5.4 Phosphorous Species 246 5.4.1 Phosphate Radicals 246 5.4.1.1 Generation, Equilibria, and Spectral Characteristics 247 5.4.1.2 Reactivity 248 5.5 Conclusions 250 References 252 6 High-Valent Cr, Mn, and Fe Species 278 6.1 Chromium 279 6.1.1 Aqueous Chemistry of Oxo-Cr Compounds 280 6.1.1.1 Cr(III) 280 6.1.1.2 Cr(VI) 280 6.1.1.3 Cr(III) Superoxo and Hydroperoxo Complexes 281 6.1.1.4 Aqueous Cr(IV) Ion 281 Acid medium 281 Alkaline Medium 282 6.1.1.5 Cr(V) 283 6.1.2 Chromium(VI, V, and IV) Complexes 284 6.1.3 Reduction of Cr(VI/V/IV) by Substrates 285 6.1.4 Reactivity of Cr Species 286 6.1.4.1 Fe(II) Complexes 286 6.1.4.2 Hydrogen Peroxide 287 6.1.4.3 Carbohydrates 287 6.1.4.4 Hydroxy Acids 287 6.1.4.5 Ascorbic Acid 288 6.1.4.6 Catecholamines 288 6.1.4.7 Thiols 289 6.1.4.8 Non-Sulfur-Containing Amino Acids and Peptides 291 6.1.4.9 Proteins 291 6.1.4.10 NADPH/NADP 292 6.1.4.11 Nitric Oxide Synthase (NOS) 292 6.1.5 Mechanism 292 6.1.6 Carcinogenesis 295 6.1.7 Genotoxicity and Cytotoxicity 298 6.1.8 Conclusions 302 6.2 Manganese 302 6.2.1 Aqueous Chemistry of Oxo-Mn Compounds 305 6.2.1.1 Mn(III) 305 6.2.1.2 Mn(IV) 308 6.2.1.3 Mn(V) and Mn(VI) 308 6.2.2 Reactivity of Complexes of Hypervalent Mn 312 6.2.3 Oxidation by Mn(VII) 313 6.2.3.1 Amino Acids 314 6.2.3.2 Aminopolycarboxylates (APCs) 319 6.2.4 Conclusions 322 6.3 Iron 322 6.3.1 Iron(IV) and Iron(V) 325 6.3.1.1 Ferryl(IV) Ion 325 6.3.1.2 Iron(IV)- and Iron(V)-Oxo Complexes 330 6.3.1.3 Ferrate(IV) 338 6.3.1.4 Ferrate(V) and Ferrate(VI) 339 6.3.2 Reactivity of Ferrate(V) and Ferrate(VI) 340 6.3.2.1 Amines 341 6.3.2.2 Amino Acids 343 6.3.2.3 Aminopolycarboxylates 353 6.3.3 Conclusions 356 References 357 INDEX 383

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Book SynopsisThe second edition is based on the original book, which has been revised, updated and expanded in order to cover the latest information on this rapidly growing field. The book begins with a description of general and electrochemical properties of ionic liquids and continues with a discussion of applications in biochemistry, ionic devices, functional design and polymeric ionic liquids. The new edition includes new chapters on Li ion Batteries and Actuators, as well as a revision of existing chapters to include a discussion on purification and the effects of impurities, adsorption of ionic liquids on interfaces and on the electrochemical double layer, among other topics.Table of ContentsPREFACE TO THE SECOND EDITION. PREFACE TO THE FIRST EDITION. ACKNOWLEDGMENTS FOR THE SECOND EDITION. CONTRIBUTORS. 1 Importance and Possibility of Ionic Liquids (Hiroyuki Ohno). 2 Physical Chemistry of Ionic Liquids: Inorganic and Organic as Well as Protic and Aprotic (C. A. Angell, W. Xu, M. Yoshizawa-Fujita, A. Hayashi, J.-P. Belieres, P. Lucas., M. Videa, Z.-F. Zhao, K. Ueno, Y. Ansari, J. Thomson, and D. Gervasio). PART I BASIC ELECTROCHEMISTRY. 3 General Techniques (Yasushi Katayama). 4 Electrochemical Windows of Room-Temperature Ionic Liquids (RTILs) (Hajime Matsumoto). 5 Diffusion in Ionic Liquids and Correlation with Ionic Transport Behavior (Md. Abu Bin Hasan Susan, Akihiro Noda, and Masayoshi Watanabe). 6 Ionic Conductivity (Hiroyuki Ohno, Masahiro Yoshizawa-Fujita, and Tomonobu Mizumo). 7 Optical Waveguide Spectroscopy (Hiroyuki Ohno and Kyoko Fujita). 8 Electrolytic Reactions (Toshio Fuchigami and Shinsuke Inagi). 9 Electrodeposition of Metals in Ionic Liquids (Yasushi Katayama). PART II BIOELECTROCHEMISTRY. 10 Enzymatic Reactions (Noritaka Iwai and Tomoya Kitazume). 11 Molecular Self-assembly in Ionic Liquids (Nobuo Kimizuka and Takuya Nakashima). 12 Solubilization of Biomaterials into Ionic Liquids (Kyoko Fujita, Yukinobu Fukaya, and Hiroyuki Ohno). 13 Redox Reaction of Proteins (Kyoko Fujita and Hiroyuki Ohno). PART III IONIC DEVICES. 14 Li Batteries (Hikari Sakaebe and Hajime Matsumoto). 15 Photoelectrochemical Cells (Hajime Matsumoto). 16 Fuel Cells (Masahiro Yoshizawa-Fujita and Hiroyuki Ohno). 17 Double-Layer Capacitors (Makoto Ue). 18 Actuators (Kinji Asaka). PART IV FUNCTIONAL DESIGN. 19 Novel Fluoroanion Salts (Rika Hagiwara and Kazuhiko Matsumoto). 20 Neutralized Amines (Hiroyuki Ohno). 21 Zwitterionic Liquids (Masahiro Yoshizawa-Fujita, Asako Narita, and Hiroyuki Ohno). 22 Alkali Metal Ionic Liquids (Wataru Ogihara, Masahiro Yoshizawa-Fujita, and Hiroyuki Ohno). 23 Polyether/Salt Hybrids (Tomonobu Mizumo and Hiroyuki Ohno). 24 Electric Conductivity and Magnetic Ionic Liquids (Gunzi Saito). PART V IONIC LIQUIDS IN ORDERED STRUCTURES. 25 Ion Conduction in Organic Ionic Plastic Crystals (Maria Forsyth, Jennifer M. Pringle, and Douglas R. MacFarlane). 26 Liquid Crystalline Ionic Liquids (Takashi Kato and Masafumi Yoshio). PART VI GEL-TYPE POLYMER ELECTROLYTES. 27 Ionic Liquid Gels (Kenji Hanabusa). 28 Zwitterionic Liquid/Polymer Gels (Masahiro Yoshizawa-Fujita and Hiroyuki Ohno). 29 Ionic Liquidized DNA (Naomi Nishimura and Hiroyuki Ohno). PART VII POLYMERIZED IONIC LIQUIDS. 30 Ion Conductive Polymers (Hiroyuki Ohno and Masahiro Yoshizawa-Fujita). 31 Amphoteric Polymers (Hiroyuki Ohno, Masahiro Yoshizawa-Fujita, and Wataru Ogihara). 32 Polymer Brushes (Masahiro Yoshizawa-Fujita and Hiroyuki Ohno). PART VIII CONCLUSION. 33 Future Prospects (Hiroyuki Ohno). APPENDIX: STRUCTURES OF ZWITTERIONS. INDEX.

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Book SynopsisThis book covers the mass, momentum, and energy conservation equations, and their applications in engineered and natural porous media for general applications. This book is an important text for graduate courses in various disciplines involving fluids in porous materials and a useful reference book.Table of ContentsPreface xv About the Author xix Chapter 1. Overview 1 1.1 Introduction 1 1.2 Synopses of Topics Covered in Various Chapters 3 Chapter 2. Transport Properties of Porous Media 7 2.1 Introduction 7 2.2 Permeability of Porous Media Based on the Bundle of Tortuous Leaky-Tube Model 10 2.3 Permeability of Porous Media Undergoing Alteration by Scale Deposition 33 2.4 Temperature Effect of Permeability 44 2.5 Effects of Other Factors on Permeability 54 2.6 Exercises 54 Chapter 3. Macroscopic Transport Equations 57 3.1 Introduction 57 3.2 REV 58 3.3 Volume-Averaging Rules 59 3.4 Mass-Area Averaging Rules 67 3.5 Surface Area Averaging Rules 68 3.6 Applications of Volume and Surface Averaging Rules 68 3.7 Double Decomposition for Turbulent Processes in Porous Media 70 3.8 Tortuosity Effect 73 3.9 Macroscopic Transport Equations by Control Volume Analysis 74 3.10 Generalized Volume-Averaged Transport Equations 76 3.11 Exercises 76 Chapter 4. Scaling and Correlation of Transport in Porous Media 79 4.1 Introduction 79 4.2 Dimensional and Inspectional Analysis Methods 81 4.3 Scaling 84 4.4 Exercises 92 Chapter 5. Fluid Motion in Porous Media 97 5.1 Introduction 97 5.2 Flow Potential 98 5.3 Modification of Darcy’s Law for Bulk- versus Fluid Volume Average Pressures 99 5.4 Macroscopic Equation of Motion from the Control Volume Approach and Dimensional Analysis 102 5.5 Modification of Darcy’s Law for the Threshold Pressure Gradient 105 5.6 Convenient Formulations of the Forchheimer Equation 108 5.7 Determination of the Parameters if the Forchheimer Equation 111 5.8 Flow Demarcation Criteria 115 5.9 Entropy Generation in Porous Media 117 5.10 Viscous Dissipation on Porous Media 123 5.11 Generalized Darcy’s Law by Control Volume Analysis 124 5.12 Equation of Motion for Non-Newtonian Fluids 134 5.13 Exercises 138 Chapter 6. Gas Transport in Tight Porous Media 145 6.1 Introduction 145 6.2 Gas Glow through a Capillary Hydraulic Tube 146 6.3 Relationship between Transports Expressed on Different Bases 147 6.4 The Mean Free Path of Molecules: FHS versus VHS 149 6.5 The Knudsen Number 150 6.6 Flow Regimes and Gas Transport as Isothermal Conditions 152 6.7 Gas Transport at Nonisothermal Conditions 159 6.8 Unified Hagen-Poiseuille-Type Equation fro Apparent Gas Permeability 160 6.9 Single-Component Gas Glow 165 6.10 Multicomponent Gas Flow 166 6.11 Effect of Different Flow Regimes in a Capillary Flow Path and the Extended Klinkenberg Equation 168 6.12 Effect of Pore Size Distribution on Gas Flow through Porous Media 170 6.13 Exercises 174 Chapter 7. Fluid Transport Through Porous Media 177 7.1 Introduction 177 7.2 Coupling Single-Phase Mass and Momentum Balance Equations 178 7.3 Cylindrical Leaky-Tank Reservoir Model Including the Non-Darcy Effect 179 7.4 Coupling Two-Phase Mass and Momentum Balance Equations for Immiscible Displacement 186 7.5 Potential Flow Problems in Porous Media 200 7.6 Streamline/Stream Tube Formulation and Front Tracking 205 7.7 Exercises 218 Chapter 8. Parameters of Fluid Transfer in Porous Media 227 8.1 Introduction 227 8.2 Wettability and Wettability Index 230 8.3 Capillary Pressure 231 8.4 Work of Fluid Displacement 234 8.5 Temperature Effect on Wettability-Related Properties of Porous Media 235 8.6 Direct Methods for the Determination of Porous Media Flow Functions and Parameters 238 8.7 Indirect Methods for the Determination of Porous Media Flow Functions and Parameters 259 8.8 Exercises 276 Chapter 9. Mass, Momentum, and Energy Transport in Porous Media 281 9.1 Introduction 281 9.2 Dispersive Transport of Species in Heterogeneous and Anisotropic Porous Media 282 9.3 General Multiphase Fully Compositional Nonisothermal Mixture Model 288 9.4 Formulation of Source/Sink Terms in Conservation Equations 292 9.5 Isothermal Black Oil Model of a Nonvolatile Oil System 295 9.6 Isothermal Limited Compositional Model of a Volatile Oil System 298 9.7 Flow of Gas and Vaporizing Water Phases in the Near-Wellbore Region 299 9.8 Flow of Condensate and Gas Phase Containing Noncondensable Gas Species in the Near-Wellbore Region 301 9.9 Shape-Averaged Formulations 305 9.10 Conductive Heat Transfer with Phase Change 307 9.11 Simultaneous Phase Transition and Transport in Porous Media Containing Gas Hydrates 328 9.12 Modeling Nonisothermal Hydrocarbon Fluid Flow Considering Expansion/Compression and Joule-Thomson Effects 338 9.13 Exercises 346 Chapter 10. Suspended Particulate Transport in Porous Media 353 10.1 Introduction 353 10.2 Deep-Bed Filtration under Nonisothermal Conditions 355 10.3 Cake Filtration over an Effective Filter 370 10.4 Exercises 379 Chapter 11. Transport in Heterogeneous Porous Media 383 11.1 Introduction 383 11.2 Transport Units and Transport in Heterogeneous Porous Media 385 11.3 Models for Transport in Fissured/Fractured Porous Media 388 11.4 Species Transport in Fractured Porous Media 394 11.5 Immiscible Displacement in Naturally Fractured Porous Media 396 11.6 Method of Weighted Sum (Quadrature) Numerical Solutions 410 11.7 Finite Difference Numerical Solution 415 11.8 Exercises 425 References 429 Index 455

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Book SynopsisForensic Botany: A Practical Guide is an accessible introduction to the way in which botanical evidence is identified, collected and analysed in criminal cases. Increasingly this form of evidence is becoming more important in forensic investigation and yet there are few trained botanists able to assist in such cases.Trade Review“This book entitled Forensic Botany: A Practical Guide is an excellent guide and teaching tool for biological evidence training, a resource for scientists, law enforcement and attorneys alike, and review material before trial. Forensic guidelines for plant material are limited and training is specialized; therefore, this truly is an excellent, readable scientific guide for the forensic community.” (Journal of Forensic Sciences, 1 July 2013) Table of ContentsList of contributors ix Series Foreword xi Prologue: the begining xiii 1 Introduction to forensic botany 1 David W. Hall, Ph.D. Botanical evidence in legal investigations 1 Legal plant definition 2 Botanical evidence in legal investigations 3 Alibis 5 Timing 5 Gravesite growth 9 Stomach contents 11 Summary 11 2 Plants as evidence 12 David W. Hall, Ph.D. Types of plants 12 Nonplant groups traditionally studied by botanists 22 Plant habitats and associations 25 Plant characteristics/plant morphology 26 Basic plant characteristics for the forensic investigator 28 Habit 28 Plant dispersal 41 3 Evidence collection and analysis 45 David W. Hall, Ph.D. and Jason H. Byrd, Ph.D. Initial crime scene notation 55 Where to search for evidence 56 Storage 61 Documentation of botanical evidence 61 How to have botanical evidence analysed 62 Where to find a botanist 63 Types of cases 63 Evidence analysis 63 Laboratory report 65 Transportation of botanical evidence 66 Evidence retention and disposition 66 Step-wise method for the collection of botanical evidence 68 Appendix 3.1 70 Crime scene data 70 Habitat documentation 70 Scene location 70 Collection information needed for each botanical sample 70 Appendix 3.2 72 Botany field data sheet 72 Appendix 3.3 76 Botany laboratory examination data format 76 Appendix 3.4 78 Evidence log 78 4 Expert evidence 79 Bernard A. Raum JD, MFS The common law 79 The United States experience 80 The decision in Frye v. United States 81 The codified federal rules of evidence 82 The decision in Daubert v. Merrill Dow25 85 The scientific method 86 The “pure opinion” rule 87 The United Kingdom experience 88 The criminal procedure rules 2010, s.33 90 The law commission consultation paper no. 190 92 5 Use and guidelines for plant DNA analyses in forensics 93 Matthew A. Gitzendanner, Ph.D. Introduction 93 Types of samples and collection for DNA analyses 94 Uses of genetic data 95 Genotyping methods 98 Finding a laboratory for analysis 102 Case studies 102 Conclusions 104 References 104 6 A primer on forensic microscopy 107 Christopher R. Hardy, Ph.D. Microscopes and microscopic botanical structures relevant to forensic botany 107 The importance of reference collections in microscopic analysis 115 Preparation and documentation of specimen evidence for microscopic examination 116 References 118 7 Plant anatomy 119 David W. Hall, Ph.D. and William Stern, Ph.D. The lindbergh case 121 Further reading 126 8 Palynology, pollen, and spores, partners in crime: what, why, and how 127 Anna Sandiford, Ph.D. Terminology 127 What are pollen and spores? 127 Where are they found and how do they travel? 129 What does pollen look like? 130 The use of pollen for non-forensic work 132 The use of pollen in the forensic setting 132 When should pollen samples be collected? 134 How to collect and store pollen samples 134 How many samples to collect? 138 Who can collect pollen samples and where can an analyst be found? 139 Costs and turnaround times 140 Case examples 140 Summary 142 References 143 9 Algae in forensic investigations 145 Christopher R. Hardy, Ph.D. and John R. Wallace, Ph.D. Finding an algal botanist and identifying algae 145 Algal diversity 146 Application of algal evidence in forensic investigations 154 Collection and processing of algal evidence in forensic investigations 165 Acknowledgements 172 References 172 10 Case Studies in forensic botany 174 David W. Hall, Ph.D. Placing people or objects at scenes 174 Determining time of death 181 Index 189

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Book SynopsisProton conduction can be found in many different solid materials, from organic polymers at room temperature to inorganic oxides at high temperature. Solid state proton conductors are of central interest for many technological innovations, including hydrogen and humidity sensors, membranes for water electrolyzers and, most importantly, for high-efficiency electrochemical energy conversion in fuel cells. Focusing on fundamentals and physico-chemical properties of solid state proton conductors, topics covered include: Morphology and Structure of Solid Acids Diffusion in Solid Proton Conductors by Nuclear Magnetic Resonance Spectroscopy Structure and Diffusivity by Quasielastic Neutron Scattering Broadband Dielectric Spectroscopy Mechanical and Dynamic Mechanical Analysis of Proton-Conducting Polymers Ab initio Modeling of Transport and Structure Perfluorinated Sulfonic Acids Proton-Conducting Aromatic Table of ContentsPreface xi About the Editors xiii Contributing Authors xv 1 Introduction and Overview: Protons, the Nonconformist Ions 1 Maria Luisa Di Vona and Philippe Knauth 1.1 Brief History of the Field 2 1.2 Structure of This Book 2 References 4 2 Morphology and Structure of Solid Acids 5 Habib Ghobarkar, Philippe Knauth and Oliver Sch€af 2.1 Introduction 5 2.1.1 Preparation Technique of Solid Acids 5 2.1.2 Imaging Technique with the Scanning Electron Microscope 6 2.2 Crystal Morphology and Structure of Solid Acids 8 2.2.1 Hydrohalic Acids 8 2.2.2 Main Group Element Oxoacids 10 2.2.3 Transition Metal Oxoacids 20 2.2.4 Carboxylic Acids 22 References 24 3 Diffusion in Solid Proton Conductors: Theoretical Aspects and Nuclear Magnetic Resonance Analysis 25 Maria Luisa Di Vona, Emanuela Sgreccia and Sebastiano Tosto 3.1 Fundamentals of Diffusion 25 3.1.1 Phenomenology of Diffusion 26 3.1.2 Solutions of the Diffusion Equation 35 3.1.3 Diffusion Coefficients and Proton Conduction 37 3.1.4 Measurement of the Diffusion Coefficient 38 3.2 Basic Principles of NMR 40 3.2.1 Description of the Main NMR Techniques Used in Measuring Diffusion Coefficients 42 3.3 Application of NMR Techniques 47 3.3.1 Polymeric Proton Conductors 47 3.3.2 Inorganic Proton Conductors 58 3.4 Liquid Water Visualization in Proton-Conducting Membranes by Nuclear Magnetic Resonance Imaging 62 3.5 Conclusions 66 References 67 4 Structure and Diffusivity in Proton-Conducting Membranes Studied by Quasielastic Neutron Scattering 71 Rolf Hempelmann 4.1 Survey 71 4.2 Diffusion in Solids and Liquids 73 4.3 Quasielastic Neutron Scattering: A Brief Introduction 76 4.4 Proton Diffusion in Membranes 82 4.4.1 Microstructure by Means of SAXS and SANS 82 4.4.2 Proton Conductivity and Water Diffusion 89 4.4.3 QENS Studies 90 4.5 Solid State Proton Conductors 95 4.5.1 Aliovalently Doped Perovskites 96 4.5.2 Hydrogen-Bonded Systems 101 4.6 Concluding Remarks 104 References 104 5 Broadband Dielectric Spectroscopy: A Powerful Tool for the Determination of Charge Transfer Mechanisms in Ion Conductors 109 Vito Di Noto, Guinevere A. Giffin, Keti Vezzu`, Matteo Piga and Sandra Lavina 5.1 Basic Principles 110 5.1.1 The Interaction of Matter with Electromagnetic Fields: The Maxwell Equations 110 5.1.2 Electric Response in Terms of e*m ðoÞ, s*m ðoÞ, and Z*mðoÞ 111 5.2 Phenomenological Background of Electric Properties in a Time-Dependent Field 114 5.2.1 Polarization Events 114 5.3 Theory of Dielectric Relaxation 127 5.3.1 Dielectric Relaxation Modes of Macromolecular Systems 129 5.3.2 A General Equation for the Analysis in the Frequency Domain of s(o) and e(o) 132 5.4 Analysis of Electric Spectra 132 5.5 Broadband Dielectric Spectroscopy Measurement Techniques 141 5.5.1 Measurement Systems 142 5.5.2 Contacts 158 5.5.3 Calibration 165 5.5.4 Calibration in Parallel Plate Methods 165 5.5.5 Measurement Accuracy 172 5.6 Concluding Remarks 180 References 180 6 Mechanical and Dynamic Mechanical Analysis of Proton-Conducting Polymers 185 Jean-Franc¸ois Chailan, Mustapha Khadhraoui and Philippe Knauth 6.1 Introduction 185 6.1.1 Molecular Configurations: The Morphology and Microstructure of Polymers 185 6.1.2 Molecular Motions 187 6.1.3 Glass Transition and Other Molecular Relaxations 188 6.2 Methodology of Uniaxial Tensile Tests 191 6.2.1 Elasticity and Young’s Modulus E 192 6.2.2 Elasticity and Shear Modulus G 195 6.2.3 Elasticity and Cohesion Energy 196 6.3 Relaxation and Creep of Polymers 197 6.3.1 Stress Relaxation of Polymers 198 6.3.2 Creep of Polymers 199 6.4 Engineering Stress–Strain Curves of Polymers 201 6.4.1 True Stress–Strain Curve for Plastic Flow and Toughness of Polymers 203 6.4.2 Behavior of Composite Membranes 204 6.4.3 Behavior in the Glassy Regime 205 6.4.4 Influence of the Rate of Deformation 206 6.4.5 Effect of Temperature on Mechanical Properties 209 6.4.6 Thermal Strain 210 6.5 Stress–Strain Tensile Tests of Proton-Conducting Ionomers 211 6.5.1 Influence of Heat Treatment and Cross-Linking 212 6.5.2 Behavior of Composites 214 6.5.3 Conclusions 215 6.6 Dynamic Mechanical Analysis (DMA) of Polymers 217 6.6.1 Principle of Measurement 217 6.6.2 Molecular Motions and Dynamic Mechanical Properties 218 6.6.3 Experimental Considerations: How Does the Instrument Work? 219 6.6.4 Parameters of Dynamic Mechanical Analysis 220 6.7 The DMA of Proton-Conducting Ionomers 222 6.7.1 Perfluorosulfonic Acid Ionomer Membranes 222 6.7.2 Nonfluorinated Membranes 225 6.7.3 Organic–Inorganic Composite (or Hybrid) Membranes 230 Glossary 235 References 236 7 Ab Initio Modeling of Transport and Structure of Solid State Proton Conductors 241 Jeffrey K. Clark II and Stephen J. Paddison 7.1 Introduction 241 7.2 Theoretical Methods 244 7.2.1 Ab Initio Electronic Structure 244 7.2.2 Ab Initio Molecular Dynamics (AIMD) 248 7.2.3 Empirical Valence Bond (EVB) Models 249 7.3 Polymer Electrolyte Membranes 251 7.3.1 Local Microstructure 251 7.3.2 Proton Dissociation, Transfer, and Separation 258 7.4 Crystalline Proton Conductors and Oxides 279 7.4.1 Crystalline Proton Conductors 279 7.4.2 Oxides 284 7.5 Concluding Remarks 290 References 290 8 Perfluorinated Sulfonic Acids as Proton Conductor Membranes 295 Giulio Alberti, Riccardo Narducci and Maria Luisa Di Vona 8.1 Introduction on Polymer Electrolyte Membranes for Fuel Cells 295 8.2 General Properties of Polymer Electrolyte Membranes 296 8.2.1 Ion Exchange of Polymers Electrolytes in H þ Form 297 8.3 Perfluorinated Membranes Containing Superacid –SO3H Groups 303 8.3.1 Nafion Preparation 304 8.3.2 Nafion Morphology 304 8.3.3 Nafion Water Uptake in Liquid Water at Different Temperatures 306 8.3.4 Water-Vapor Sorption Isotherms of Nafion 307 8.3.5 Curves T/nc for Nafion 117 Membranes in H þ Form 308 8.3.6 Water Uptake and Tensile Modulus of Nafion 311 8.3.7 Colligative Properties of Inner Proton Solutions in Nafion 313 8.3.8 Thermal Annealing of Nafion 315 8.3.9 MCPI Method 315 8.3.10 Proton Conductivity of Nafion 319 8.4 Some Information on Dow and on Recent AquivionIonomers 321 8.5 Instability of Proton Conductivity of Highly Hydrated PFSA Membranes 321 8.6 Composite Nafion Membranes 323 8.6.1 Silica-Filled Ionomer Membranes 323 8.6.2 Metal Oxide-Filled Nafion Membranes 324 8.6.3 Layered Zirconium Phosphate- and Zirconium Phosphonate-Filled Ionomer Membranes 324 8.6.4 Heteropolyacid-Filled Membranes 325 8.7 Some Final Remarks and Conclusions 326 References 327 9 Proton Conductivity of Aromatic Polymers 331 Baijun Liu and Michael D. Guiver 9.1 Introduction 331 9.2 Synthetic Strategies of the Various Acid-Functionalized Aromatic Polymers with Proton Transport Ability 332 9.2.1 Sulfonated Poly(arylene ether)s 332 9.2.2 Sulfonated Polyimides 341 9.2.3 Other Aromatic Polymers as PEMs 344 9.3 Approaches to Enhance Proton Conductivity 349 9.3.1 Nanophase-Separated Microstructures Containing Proton-Conducting Channels 349 9.3.2 Replacement of –Ph-SO3H by –CF2 –SO3H 353 9.3.3 Synthesis of High-IEC PEMs 355 9.3.4 Composite Membranes 356 9.4 Balancing Proton Conductivity, Dimensional Stability, and Other Properties 358 9.5 Electrochemical Performance of Aromatic Polymers 361 9.5.1 PEMFC Performance 362 9.5.2 DMFC Performance 363 9.6 Summary 363 References 365 10 Inorganic Solid Proton Conductors 371 Philippe Knauth and Maria Luisa Di Vona 10.1 Fundamentals of Ionic Conduction in Inorganic Solids 371 10.1.1 Defect Concentrations 372 10.1.2 Defect Mobilities 373 10.1.3 Kr€oger–Vink Nomenclature 373 10.1.4 Ionic Conduction in the Bulk: Hopping Model 376 10.2 General Considerations on Inorganic Solid Proton Conductors 378 10.2.1 Classification of Solid Proton Conductors 379 10.3 Low-Dimensional Solid Proton Conductors: Layered and Porous Structures 381 10.3.1 b- and b00-Alumina-Type 381 10.3.2 Layered Metal Hydrogen Phosphates 382 10.3.3 Micro- and Mesoporous Structures 384 10.4 Three-Dimensional Solid Proton Conductors: “Quasi-Liquid” Structures 385 10.4.1 Solid Acids 385 10.4.2 Acid Salts 385 10.4.3 Amorphous and Gelled Oxides and Hydroxides 387 10.5 Three-Dimensional Solid Proton Conductors: Defect Mechanisms in Oxides 387 10.5.1 Perovskite-Type Oxides 388 10.5.2 Other Structure Types 393 10.6 Conclusion 394 References 395 Index 399

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Book SynopsisSensory evaluation is a scientific discipline used to evoke, measure, analyse and interpret responses to products perceived through the senses of sight, smell, touch, taste and hearing. It is used to reveal insights into the way in which sensory properties drive consumer acceptance and behaviour, and to design products that best deliver what the consumer wants. It is also used at a more fundamental level to provide a wider understanding of the mechanisms involved in sensory perception and consumer behaviour. Quantitative Sensory Analysis is an in-depth and unique treatment of the quantitative basis of sensory testing, enabling scientists in the food, cosmetics and personal care product industries to gain objective insights into consumer preference data vital for informed new product development. Written by a globally-recognised learer in the field, this book is suitable for industrial sensory evaluation practitioners, sensory scientists, advanced undergraduate and graTable of ContentsPreface x 1 Psychophysics I: Introduction and Thresholds 1 1.1 Introduction and Terminology 1 1.2 Absolute Sensitivity 4 1.3 Methods for Measuring Absolute Thresholds 8 1.4 Differential Sensitivity 13 1.5 A Look Ahead: Fechner’s Contribution 17 Appendix 1.A: Relationship of Proportions, Areas Under the Normal Distribution, and Z-Scores 18 Appendix 1.B: Worked Example: Fitting a Logistic Function to Threshold Data 20 References 22 2 Psychophysics II: Scaling and Psychophysical Functions 24 2.1 Introduction 24 2.2 History: Cramer, Bernoulli, Weber, and Fechner 26 2.3 Partition Scales and Categories 27 2.4 Magnitude Estimation and the Power Law 28 2.5 Cross-Modality Matching; Attempts at Validation 32 2.6 Two-Stage Models and Judgment Processes 35 2.7 Empirical Versus Theory-Based Functions 39 2.8 Hybrid Scales and Indirect Scales: A Look Ahead 40 2.9 Summary and Conclusions 41 Appendix 2.A: Decibels and Sones 42 Appendix 2.B: Worked Example: Transformations Applied to Non-Modulus Magnitude Estimation Data 44 References 45 3 Basics of Signal Detection Theory 47 3.1 Introduction 48 3.2 The Yes/No Experiment 49 3.3 Connecting the Design to Theory 52 3.4 The ROC Curve 57 3.5 ROC Curves from Rating Scales; the R-Index 62 3.6 Conclusions and Implications for Sensory Testing 67 Appendix 3.A: Table of p and Z 68 Appendix 3.B: Test for the Significance of Differences Between d′ Values 69 References 69 4 Thurstonian Models for Discrimination and Preference 71 4.1 The Simple Paired-Choice Model 71 4.2 Extension into n-AFC: The Byer and Abrams “Paradox” 78 4.3 A Breakthrough: Power Analysis and Sample Size Determination 80 4.4 Tau Versus Beta Criteria: The Same–Different Test 84 4.5 Extension to Preference and Nonforced Preference 89 4.6 Limitations and Issues in Thurstonian Modeling 90 4.7 Summary and Conclusions 94 Appendix 4.A: The Bradley–Terry–Luce Model: An Alternative to Thurstone 95 Appendix 4.B: Tables for delta Values from Proportion Correct 96 References 97 5 Progress in Discrimination Testing 99 5.1 Introduction 99 5.2 Metrics for Degree of Difference 104 5.3 Replication in Choice Tests 108 5.4 Current Variations 110 5.5 Summary and Conclusions 118 Appendix 5.A: Psychometric Function for the Dual Pair Test, Power Equations, and Sample Size 119 Appendix 5.B: Fun with g 120 References 121 6 Similarity and Equivalence Testing 124 6.1 Introduction: Issues in Type II Error 124 6.2 Commonsense Approaches to Equivalence 126 6.3 Allowable Differences and Effect Size 133 6.4 Further Significance Testing 138 6.5 Summary and Conclusions 140 References 141 7 Progress in Scaling 143 7.1 Introduction 143 7.2 Labeled Magnitude Scales for Intensity 147 7.3 Adjustable and Relative Scales 153 7.4 Explicit Anchoring 155 7.5 Post Hoc Adjustments 158 7.6 Summary and Conclusions 161 Appendix 7.A: Examples of Individual Rescaling for Magnitude Estimation 162 References 164 8 Progress in Affective Testing: Preference/Choice and Hedonic Scaling 167 8.1 Introduction 167 8.2 Preference Testing Options 168 8.3 Replication 173 8.4 Alternative Models: Ferris k-visit, Dirichlet multinomial 176 8.5 Affective Scales 181 8.6 Ranking and Partial Ranking 185 8.7 Conclusions 188 Appendix 8.A: Proof that the McNemar Test is Equivalent to the Binomial Approximation Z-Test (AKA Sign Test) 188 References 190 9 Using Subjects as Their Own Controls 194 Part I: Designs using Parametric Statistics 195 9.1 Introduction to Part I 195 9.2 Dependent Versus Independent t-Tests 198 9.3 Within-Subjects ANOVA (“Repeated Measures”) 203 9.4 Issues 206 Part II: Nonparametric Statistics 208 9.5 Introduction to Part II 208 9.6 Applications of the McNemar Test: A–not-A and Same–Different Methods 209 9.7 Examples of the Stuart–Maxwell 212 9.8 Further Extensions of the Stuart Test Comparisons 218 9.9 Summary and Conclusions 220 Appendix 9.A: R code for the Stuart Test 221 References 222 10 Frequency Counts and Check-All-That-Apply (CATA) 224 10.1 Frequency Count Data: Situations — Open Ends, CATA 224 10.2 Simple Data Handling 227 10.3 Repeated or Within-Subjects Designs 228 10.4 Multivariate Analyses 230 10.5 Difference from Ideal and Penalty Analysis 231 10.6 Frequency Counts in Advertising Claims 235 10.7 Conclusions 236 Appendix 10.A: Proof Showing Equivalence of Binomial Approximation Z-Test and c2 Test for Differences of Proportions 237 References 239 11 Time–Intensity Modeling 240 11.1 Introduction: Goals and Applications 240 11.2 Parameters Versus Average Curves 245 11.3 Other Methods and Analyses 250 11.4 Summary and Conclusions 254 References 254 12 Product Stability and Shelf-Life Measurement 257 12.1 Introduction 257 12.2 Strategies, Measurements, and Choices 258 12.3 Study Designs 261 12.4 Hazard Functions and Failure Distributions 261 12.5 Reaction Rates and Kinetic Modeling 267 12.6 Summary and Conclusions 271 References 272 13 Product Optimization, Just-About-Right (Jar ) Scales, and Ideal Profiling 273 13.1 Introduction 273 13.2 Basic Equations, Designed Experiments, and Response Surfaces 276 13.3 Just-About-Right Scales 279 13.4 Ideal Profiling 285 13.5 Summary and Conclusions 292 References 294 14 Perceptual Mapping, Multivariate Tools, and Graph Theory 297 14.1 Introduction 297 14.2 Common Multivariate Methods 299 14.3 Shortcuts for Data Collection: Sorting and Projective Mapping 308 14.4 Preference Mapping Revisited 309 14.5 Cautions and Concerns 311 14.6 Introduction to Graph Theory 314 References 319 15 Segmentation 323 15.1 Introduction 323 15.2 Case Studies 326 15.3 Cluster Analysis 330 15.4 Other Analyses and Methods 336 15.5 Women, Fire, and Dangerous Things 337 References 338 16 An Introduction to Bayesian Analysis 340 16.1 Some Binomial-Based Examples 340 16.2 General Bayesian Models 347 16.3 Bayesian Inference Using Beta Distributions for Preference Tests 349 16.4 Proportions of Discriminators 352 16.5 Modeling Forced-Choice Discrimination Tests 353 16.6 Replicated Discrimination Tests 355 16.7 Bayesian Networks 356 16.8 Conclusions 359 References 360 Appendix A: Overview of Sensory Evaluation 361 A.1 Introduction 361 A.2 Discrimination and Simple Difference Tests 363 A.3 Descriptive Analysis 367 A.4 Affective Tests 372 A.5 Summary and Conclusions 375 References 375 Appendix B: Overview of Experimental Design 377 B.1 General Considerations 377 B.2 Factorial Designs 379 B.3 Fractional Factorials and Screening 380 B.4 Central Composite and Box–Behnken Designs 383 B.5 Mixture Designs 385 B.6 Summary and Conclusions 385 References 386 Appendix C: Glossary 387 Index 398

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Book SynopsisThe latest addition to the Patai Series covers all aspects of Selenium and Tellurium Chemistry, areas that are of key importance and have an impact on a wide variety of developments in semi-conductors and organometallic chemistry, with wide ranging applications in the chemical and pharmaceutical industries.

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Book SynopsisHuman blood performs many important functions including defence against disease and transport of biomolecules, but perhaps the most important is to carry oxygen the fundamental biochemical fuel - and other blood gases around the cardiovascular system. Traditional therapies for the impairment of this function, or the rapid replacement of lost blood, have centred around blood transfusions. However scientists are developing chemicals (oxygen therapeutics, or blood substitutes) which have the same oxygen-carrying capability as blood and can be used as replacements for blood transfusion or to treat diseases where oxygen transport is impaired. Chemistry and Biochemistry of Oxygen Therapeutics: From Transfusion to Artificial Blood links the underlying biochemical principles of the field with chemical and biotechnological innovations and pre-clinical development. The first part of the book deals with the chemistry, biochemistry, physiology and toxicity of oxygen, including cTable of ContentsList of Contributors xvii Preface xxiii 1. Introduction 1 Richard B. Weiskopf References 5 Part I. Oxygen: Chemistry, Biochemistry, Physiology and Toxicity 9 2. Hemoglobin Reactivity and Regulation 11 Stefano Bettati and Andrea Mozzarelli 2.1 Introduction 11 2.2 Oxygen Loading and Transport 11 2.3 NO Reactivity with Hb 15 2.4 Hb Oxidation 16 2.5 Nitrite Reactivity with Hb 16 2.6 Amino-acid Determinants of Hb Reactivity: Natural and Engineered Hbs 17 2.6.1 Modulation of Oxygen Affinity and Cooperativity 17 2.6.2 NO Reactivity and Oxidation 18 2.7 Conclusion 18 Acknowledgments 19 References 19 3. The Major Physiological Control Mechanisms of Blood Flow and Oxygen Delivery 23 Raymond C. Koehler 3.1 Introduction 23 3.2 Autoregulation of Blood Flow to Changes in Perfusion Pressure 23 3.3 Metabolic Regulation of Blood Flow 26 3.4 O2 Transport 27 3.5 O2 Delivery 27 3.6 Endothelial Control of Vasomotor Tone 29 3.7 Effect of Cell-free Hb on Endothelial Function 31 3.8 Hypoxic Hypoxia 33 3.9 Carbon Monoxide Hypoxia 36 3.10 Anemia 36 3.11 Conclusion 39 References 39 4. The Main Players: Hemoglobin and Myoglobin; Nitric Oxide and Oxygen 47 Tim J. McMahon and Joseph Bonaventura 4.1 Introduction 47 4.2 Role of Mammalian Mb in O2 Homeostasis 47 4.3 What’s Missing in the Mb Knockout Mouse 48 4.4 Evolutionary Origins of Mb and the Nitrogen Cycle 49 4.5 Human Hb: Evolved Sensor of pO2 and Redox 49 4.6 Broad Reactivity and Influence of NO: Lessons from the Microcosm Hb 49 4.7 Some Fish Demonstrate a Fundamental “Need” for Hb-dependent NO Cycling, as in Humans 50 4.8 Reactions of NO with Hb that Preserve NO Bioactivity 52 4.9 Mammalian RBC/Hb–NO Interactions 52 4.10 A Mutant Mouse Challenges the SNO-Hb Hypothesis, but does not Overthrow it 54 4.11 Signaling by Hb-derived SNO: A Metabolically Responsive, Regulated Pathway 54 4.12 Signaling by Hb-derived SNO: Pathway Complexity Revealed by Multiple Defects in Disease States 55 4.13 Therapeutic Implications of the Hb–NO Signaling System 56 4.14 HBOCs, NO, and SNO 56 4.15 Other Gaseous Hb Ligands of Potential Therapeutic Significance 57 4.16 NO-related Enzymatic Activities of Hb: Reconciling Nitrite Reductase and SNO Synthase Functions 57 4.17 Measuring Biologically Relevant Hb–NO Adducts 58 4.18 Conclusion 58 Acknowledgments 58 References 59 5. The Role of Reactive Oxygen and Nitrogen Species in Ischemia/Reperfusion Injury 63 Ester Spagnolli and Warren M. Zapol 5.1 Introduction 63 5.2 Redox System and Free Radicals in Biological Systems 64 5.3 Pathophysiology of Ischemia/Reperfusion Injury 65 5.3.1 Cell Death 65 5.3.2 The Inflammatory Response 67 5.4 Protection Against I/R Injury 67 5.4.1 Ischemic Pre- and Post-conditioning 67 5.4.2 Pharmacological Conditioning 68 5.4.2.1 The Protective Role of ROS and Antioxidants 68 5.4.2.2 The Protective Role of NO 69 5.4.2.3 NO-based Therapies for I/R Injury 70 5.5 Conclusion 72 Acknowledgments 72 References 72 Part II. Medical Needs for Oxygen Supply 79 6. Acute Traumatic Hemorrhage and Anemia 81 Lena M. Napolitano 6.1 Introduction 81 6.2 Blood Transfusion in Trauma 83 6.2.1 Massive Transfusion 83 6.2.2 Massive Transfusion and Coagulopathy 83 6.2.3 Hypotensive or Delayed Resuscitation 84 6.2.4 Hemostatic Resuscitation 84 6.2.5 Massive Transfusion Protocols 86 6.2.6 Transfusion after Hemorrhage Control 86 6.2.7 Efficacy of RBC Transfusion in Trauma and Associated Risks 86 6.3 Oxygen Therapeutics in Trauma 88 6.3.1 Diaspirin Crosslinked Hb 90 6.3.2 Hemopure 90 6.3.3 PolyHeme 91 6.3.4 MP4OX 93 6.3.5 Recombinant Human Hb 95 6.3.6 Adverse Effects of HBOCs 95 6.3.7 HBOCs in Trauma: A Way Forward? 96 6.4 Conclusion 97 References 97 7. Diagnosis and Treatment of Haemorrhages in ‘Nonsurgical’ Patients 107 Umberto Rossi and Rosa Chianese 7.1 Introduction 107 7.1.1 Aetiopathogenetic Classification 107 7.1.2 Multifactorial Pathogenesis 108 7.1.3 Haemorrhagic Syndromes from Antithrombotic Treatment or Prophylaxis 108 7.2 Clinical Assessment 111 7.2.1 Medical History 111 7.2.2 Physical Examination 112 7.3 Laboratory Tests 113 7.3.1 Screening Tests 113 7.3.2 Second-level Laboratory Tests 113 7.3.3 Other Tests 114 7.4 Haemorrhagic Syndromes Clinically Indicative of Systemic Defects with Normal Screening Tests 117 7.5 Blood and Blood Components in the Treatment of Haemorrhagic Syndromes 118 Further Reading 118 8. Management of Perioperative Bleeding 121 Sibylle A. Kozek-Langenecker 8.1 Introduction 121 8.2 Pathomechanisms of Coagulopathy in Massive Bleeding 121 8.3 Perioperative Coagulation Monitoring 122 8.4 Limitations of Routine Coagulation Tests in the Perioperative Setting 123 8.5 Thromboelastography (TEG) and Rotational Thromboelastometry (ROTEM) 124 8.6 Procoagulant Interventions 124 8.7 Algorithm for Coagulation Management 126 References 127 9. Oxygenation in the Preterm Neonate 131 Vidheya Venkatesh, Priya Muthukumar, Anna Curley and Simon Stanworth 9.1 Introduction 131 9.2 Physiology of Oxygen Transport in Fetal and Postnatal Life 132 9.2.1 Oxygenation of the Fetus 132 9.2.2 Measuring Oxygenation in the Neonate 133 9.3 Oxygen Therapy in the Postnatal Period 133 9.3.1 Oxidative Stresses in the Newborn Period 134 9.3.2 Clinical Sequelae of Hyperoxia 134 9.3.2.1 Retinopathy of Prematurity 134 9.3.2.2 Oxygen and Chronic Lung Disease 135 9.3.2.3 Oxygen and Periventricular Leukomalacia 136 9.4 Oxygen and Resuscitation of the Newborn Infant 136 9.5 Transfusion in the Newborn 137 9.6 ROP and Transfusions 137 9.7 Conclusion 137 References 138 10. Ischemia 145 Hooman Mirzakhani and Ala Nozari 10.1 Introduction 145 10.2 Pathophysiology 145 10.2.1 Energy Failure 145 10.2.2 Cell Membrane Damage 146 10.2.3 Increased Cytosolic Calcium 146 10.2.4 Inflammation 148 10.2.5 The No-reflow Phenomenon 149 10.2.6 Free Radicals and Reactive Oxygen Species 149 10.2.7 Excitotoxicity 150 10.3 Therapeutic Potentials 150 10.3.1 Preconditioning 150 10.3.2 Antioxidants 151 10.3.3 Anti-inflammation Therapy 151 10.3.4 Therapeutic Hypothermia 151 10.3.5 Hydrogen Sulfide 152 10.3.6 Hyperoxia and Hyperbaric Oxygen 152 10.3.7 Hemoglobin-based Oxygen Carriers 152 10.4 Conclusion 153 References 153 11. Normobaric and Hyperbaric Oxygen Therapy for Ischemic Stroke and Other Neurological Conditions 159 Ari Moskowitz, Yu-Feng Yvonne Chan and Aneesh B. Singhal 11.1 Introduction 159 11.2 Rationale of Oxygen Therapy in AIS 160 11.3 Hyperbaric Oxygen Therapy 162 11.4 Normobaric Oxygen Therapy 164 11.5 The Status of Supplemental Oxygen Delivery 165 11.6 Comparison of HBO and NBO in AIS 165 11.7 Safety Concerns 168 11.8 HBO and NBO in Other Conditions 169 11.9 Conclusion 169 References 170 12. Transfusion Therapy in β Thalassemia and Sickle Cell Disease 179 Carlo Brugnara and Lucia De Franceschi 12.1 Introduction 179 12.2 β Thalassemia and Transfusion 179 12.3 Sickle Cell Disease and Transfusion 182 12.4 Iron Chelation Tools 185 12.5 Conclusion 186 References 186 Part III. “Old” and New Strategies for Oxygen Supply 193 13. Transfusion: Political, Administrative and Logistic Issues 195 John R. Hess and Giuliano Grazzini Disclaimer 195 13.1 Introduction 195 13.2 Blood Safety 196 13.3 Blood Availability 198 13.4 Cost and Fairness 200 13.5 Transfusion Medicine 201 References 202 14. Conscientious Objection in Patient Blood Management 205 Kenneth E. Nollet and Hitoshi Ohto 14.1 Introduction 205 14.2 Conscientious Objection 205 14.3 Patient Blood Management 206 14.4 Jehovah’s Witnesses 207 14.5 Will the Real Objection Please Stand Up? 208 14.6 Conscientious Objection in Relation to Oxygen Therapeutics and Other Innovations 208 Acknowledgements 209 References 210 15. Red-cell Transfusion in Clinical Practice 213 Harvey G. Klein 15.1 Introduction 213 15.2 Red-cell Use 214 15.3 The Red-cell-transfusion Trigger 215 15.4 Risks of Red-cell Transfusion 216 15.5 Conclusion 218 Disclaimer 218 References 218 16. Causes and Consequences of Red Cell Incompatibility 221 Chisa Yamada and Robertson Davenport 16.1 Introduction 221 16.2 Red Cell Antigens 221 16.2.1 ABO and the H System 221 16.2.2 The Lewis System and Structurally Related Antigens 222 16.2.3 The Rh System 222 16.2.4 Other Blood Group Systems 222 16.3 Red Cell Antibodies 223 16.3.1 Naturally Occurring Antibodies and Immune Antibodies 223 16.3.2 Autoantibodies 224 16.3.3 Drug Induced Antibodies 224 16.4 Compatibility Testing 224 16.4.1 ABO and Rh D Typing 224 16.4.2 Antibody Screening and Identification 224 16.4.3 Selection of Appropriate Blood 225 16.4.4 Crossmatch Testing 225 16.5 Hemolytic Transfusion Reactions 225 16.5.1 Pathophysiology 226 16.5.2 Prevention 228 References 228 17. Biochemistry of Storage of Red Blood Cells 231 Ryan Stapley, Dario A. Vitturi and Rakesh P. Patel 17.1 Introduction 231 17.2 Pathologic Consequences of Transfusion with Aged RBCs 232 17.3 Changes in Oxygen Affinity During RBC Storage 232 17.4 Role of Oxidative Damage During RBC Storage 233 17.5 Changes in the Physical Properties of RBCs During Storage 234 17.6 RBCs as Modulators of Vascular Flow 234 17.6.1 ATP Release Hypothesis 234 17.6.2 SNO-hemoglobin Hypothesis 235 17.6.3 Nitrite Reductase/Anhydrase Hypothesis 236 17.7 RBC-dependent Modulation of Inflammation 237 17.8 Conclusion 237 Acknowledgements 238 References 238 18. Proteomic Investigations of Stored Red Blood Cells 243 Lello Zolla and Angelo D’Alessandro 18.1 Introduction 243 18.2 RBC Ageing and Metabolism in vivo 244 18.3 RBC Storage Lesions Through Proteomics 248 18.4 Conclusion 252 References 252 19. Red Blood Cells from Stem Cells 257 Anna Rita Migliaccio, Carolyn Whitsett and Giovanni Migliaccio 19.1 Introduction 257 19.2 Stem-cell Sources for ex vivo Generation of Erythroid Cells as a Transfusion Product 258 19.3 Conditions that Favor ex vivo Erythroid Cell Expansion 260 19.4 A Clinical-grade Production Process for ex vivo Generation of Red-cell Transfusion Products 261 19.4.1 The Nature of the Production Process 261 19.4.2 Cellular Composition of the Product 263 19.4.3 Functional Status of Product 264 19.4.4 Safety Considerations 265 19.5 Time Line of the Clinical Application of ex vivo-generated Erythroid Cells 266 19.5.1 Drug Discovery 266 19.5.2 Drug Delivery 267 19.5.3 Ex vivo-expanded EBs for Alloimmunized Patients 268 References 268 20. The Universal Red Blood Cell 273 Luca Ronda and Serena Faggiano 20.1 Introduction 273 20.1.1 ABO Antigens 274 20.1.2 The Rh System 274 20.2 Enzymatic Removal of A and B Antigens 275 20.2.1 Conversion of B RBCs to Group O 275 20.2.2 Conversion of A RBCs to Group O 277 20.3 RBC Camouflage Through PEGylation 277 20.3.1 Functionalized Methoxy PEG 278 20.3.2 Cyanuric Chloride PEG 279 20.3.3 Extension Arm-facilitated RBC PEGylation 279 20.3.4 Increasing the Degree of RBC PEGylation 280 20.4 Conclusion 280 References 280 21. Allosteric Effectors of Hemoglobin: Past, Present and Future 285 Martin K. Safo and Stefano Bruno 21.1 Introduction 285 21.2 Natural and Synthetic Allosteric Effectors 288 21.2.1 Organic Phosphates 288 21.2.2 Synthetic Aromatic Propionate Right-shifters 289 21.2.3 Aromatic Aldehyde Left-shifters 290 21.3 Molecular Mechanism of Action of Allosteric Effectors 293 21.3.1 Oxygen Binding Curve and Hb Structural Changes 293 21.3.2 How Allosteric Effectors can Bind to the Same Site and Have Opposite Allosteric Properties 294 21.3.3 Decreasing Subunit Mobility and Changes in Allosteric Properties: Molecular Ratchets 294 21.4 The First Visualization of an Important Pharmacological Theory via Hb Allosteric Effector Binding 295 21.5 The Clinical Importance of Hemoglobin Allosteric Effectors 295 References 296 22. Hemoglobin-based Oxygen Carriers: History, Limits, Brief Summary of the State of the Art, Including Clinical Trials 301 Jonathan S. Jahr, Arezou Sadighi, Linzy Doherty, Alvin Li and Hae Won Kim 22.1 Introduction 301 22.2 American Society of Anesthesiologists Guidelines and Risks of Blood Transfusion 302 22.3 Limitations of Blood Transfusion 302 22.4 History 302 22.5 Development 303 22.6 Definitive Clinical Trials 304 22.6.1 Diaspirin Crosslinked Hemoglobin (DCLHb, HemeAssist, Baxter Laboratories, Deerfield, IL) 304 22.6.2 Hemoglobin Raffimer (HR, Hemolink, Hemosol Inc., Ontario, Canada) 306 22.6.3 Human Polymerized Hemoglobin (PolyHeme, Northfield Laboratories, Evanston, IL) 307 22.6.4 Hemoglobin Glutamer-250 (Bovine) (HBOC-201, Hemopure, Biopure Corp., Cambridge, MA) 308 22.6.5 Maleimide-polyethylene Glycol-modified Hemoglobin (MP4, Hemospan, Sangart Inc., San Diego, CA) 309 22.7 Current Status and Future Directions of HBOCs 311 References 314 23. Oxygen Delivery by Natural and Artificial Oxygen Carriers 317 Enrico Bucci 23.1 Introduction 317 23.2 The Role of Oxygen Carriers 317 23.3 The Role of Natural Cell-bound Oxygen Carriers 318 23.4 Matching the Rate of Oxygen Delivery with the Rate of Oxygen Consumption 320 23.4.1 The Imbalance 320 23.4.2 The Rate of Oxygen Release from the Red Cells 320 23.4.3 Matching the Delivery/Consumption Rates 321 23.4.4 The Hematocrit is a Critical Parameter 321 23.5 The Role of Artificial Cell-free Oxygen Carriers 321 23.5.1 Facilitated Diffusion 321 23.5.2 Toxicity 322 23.6 Other Parameters 322 23.7 Clinical Use? 323 Acknowledgments 324 References 324 24. Crosslinked and Polymerized Hemoglobins as Potential Blood Substitutes 327 Kenneth W. Olsen and Eugene Tarasov 24.1 Introduction 327 24.2 Crosslinking the Hb Tetramer 328 24.3 Hb Polymers 332 24.4 Conclusion 337 References 338 25. Engineering the Molecular Shape of PEG-Hemoglobin Adducts for Supraperfusion 345 Seetharama A. Acharya, Marcos Intaglietta, Amy G. Tsai, Kulal Ananda and Fantao Meng 25.1 Introduction 345 25.2 Enzon DecaPEGylated Bovine Hb is Nonhypertensive 346 25.3 EAF HexaPEGylated Hb (EAF P5K6-Hb) is Nonhypertensive 347 25.4 Molecular and Solution Properties of EAF HexaPEGylated Human Hb (EAF-P5K6-Hb) 347 25.5 High O2 Affinity of EAF HexaPEGylated Hb and Tissue Oxygenation in Extreme Hemodilution 349 25.6 Influence of Total PEG Mass Conjugated to Hb on O2 Affinity and Tissue Oxygenation by PEG-Hbs 350 25.7 Influence of PEGylation Chemistry on Structural, Functional, and Solution Properties of HexaPEGylated Hb 351 25.8 Reductive PEGylation-induced Weakening of Interdimeric Interactions of Tetrameric Hbs 352 25.9 PEGylation-promoted Dissociation of Hb Tetramer is Attenuated by the Extension Arms of EAF PEGylated Hbs 353 25.10 Does Urethane-linkage-mediated PEGylation of Hb Promote its Dissociation? 354 25.11 Hemospan: Prototype of EAF HexaPEGylated Hb Designed at Einstein 354 25.12 EAF HexaPEGylated Hb Compared to other Blood Substitutes of Earlier Designs 355 25.13 Reversible Protection of Cys-93(β) during EAF PEGylation of Hb and Crosslinked Hbs: A Structural Requirement to Generate Medium- and Low-O2-affinity PEG-Hbs 355 25.14 Engineering Extension Arms between the Protein Core and PEG Shell Attenuates PEGylation-promoted Tetramer Dissociation 356 25.15 Attenuation of Direct HexaPEGylation-promoted Dissociation of Hb Tetramers by Increasing the Tetramer Stability Through Chemical Modification 359 25.16 Influence of the Extension Arm on the HexaPEGylation-enhanced Thermal Stability of Hb 359 25.17 PEGylation of Hb Induces a Hydrostatic Molecular Drag to the PEG-Hb Conjugate 360 25.18 EAF HexaPEGylated Hb is a Superperfusion Agent 360 25.19 EAF PEG-Hb-induced Vasodilation 361 25.20 In vivo Vasodilation by EAF PEG-Hb through its Enhanced Nitrite Reductase Activity 361 25.21 EAF PEG-Hbs as Mechanotransducers of e-NOS Activity 363 25.22 The Pattern of PEGylation of Intramolecularly Crosslinked Hbs Influences the Viscosity of the PEG-Hb Solution 364 25.23 Conclusion 364 Acknowledgments 366 References 367 26. Hb Octamers by Introduction of Surface Cysteines 371 V´eronique Baudin-Creuza, Chien Ho and Michael C. Marden 26.1 Introduction 371 26.2 Genetic Engineering of Proteins with Cysteines 373 26.2.1 Protein Expression 373 26.2.2 Oligomer Size 374 26.2.3 Disulfide Bond Formation 375 26.2.4 Functional Properties of the Octamers 376 26.2.5 Octamer Properties 378 26.2.6 Octamer Constraint 378 26.3 Conclusion 378 References 378 27. Hemoglobin Vesicles as a Cellular-type Hemoglobin-based Oxygen Carrier 381 Hiromi Sakai, Hirohisa Horinouchi, Eishun Tsuchida and Koichi Kobayashi 27.1 Introduction 381 27.2 The Concept of Hb Encapsulation in Liposomes 382 27.3 Hb Encapsulation Retards Gas Reactions 383 27.4 HBOCs as a Carrier of not only O2 but also CO 385 27.5 Conclusion 387 Acknowledgments 387 References 387 28. Animal Models and Oxidative Biomarkers to Evaluate Preclinical Safety of Extracellular Hemoglobins 391 Paul W. Buehler and Felice D’Agnillo Disclaimer 391 28.1 Introduction 391 28.2 HBOC Safety and Efficacy 392 28.2.1 Proposed Mechanisms of Toxicity 392 28.2.1.1 Hypertension 392 28.2.1.2 Oxidative Stress 392 28.2.2 Safety Pharmacology and Toxicology Studies 393 28.2.3 In vivo Models of Efficacy “Proof of Concept” 395 28.2.3.1 Tissue Blood Flow and Oxygenation 395 28.2.3.2 Traumatic Hemorrhage 396 28.2.3.3 Local Ischemia 397 28.2.3.4 Sickle Cell Disease 397 28.2.4 Experimental Approaches to Assessing Preclinical Safety of HBOCs 398 28.2.4.1 Species Antioxidant Status (Natural Evolution) 398 28.2.4.2 Chemically Induced Antioxidant Depletion 398 28.2.4.3 Endothelial Dysfunction 399 28.2.4.4 Sepsis and Endotoxemia 400 28.3 Experimental Oxidative Biomarkers and Extracellular Hb Exposure 400 28.3.1 Heme Iron Oxidation 400 28.3.2 Amino-acid Oxidation 401 28.3.3 Heme Catabolism and Iron Sequestration 401 28.4 Markers of in vivo Oxidative Stress and Tissue Damage 403 28.4.1 4-hydroxy-2-nonenal (4-HNE) Protein Adducts 403 28.4.2 8-hydroxy-2-deoxyguanosine (8-OHdG) 403 28.5 Conclusion 404 References 405 29. Academia–Industry Collaboration in Blood Substitute Development: Issues, Case Histories and a Proposal 413 Hae Won Kim, Andrea Mozzarelli, Hiromi Sakai and Jonathan S. Jahr 29.1 Introduction 413 29.2 Generic Issues in Academia–Industry Collaboration 414 29.3 Academia–Industry Collaboration in HBOC Development 415 29.4 Proposal for a New Academia–Industry Collaboration Model in HBOC Development: an HBOC Research Consortium (a Conceptual Model) 417 29.4.1 Mission 417 29.4.2 Guiding Principles 417 29.4.3 Key Objectives 417 29.4.4 Structure 418 29.4.5 Operation 419 29.5 Discussion 420 29.6 Conclusions 421 Appendix: Successful Academia–Industry Collaboration Cases in HBOC Development 422 Case A: Waseda–Keio–Industry Research Collaboration 422 Case B: EuroBloodSubstitutes Consortium 424 References 426 Index 429

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Book SynopsisCrystal engineers aim to control the way molecules aggregate in the crystalline phase and are therefore concerned with crystal structure prediction, polymorphism, and discovering the relative importance of different types of intermolecular forces and their influence on molecular structure. In order to design crystal structures, knowledge of the types, strengths, and nature of possible intermolecular interactions is essential. Non-covalent interactions involving p-systems is a theme that is under extensive investigation as these interactions can be inductors for the assembly of a vast array of supramolecular architectures. The Importance of Pi-Interactions in Crystal Engineeringcovers topics ranging from the identification of interactions involving p-systems, their impact on molecular and crystal structure in both organic and metallorganic systems, and how these interactions might be exploited in the design of new materials. Specialist reviews are written by internationally rTable of ContentsPreface xiii List of Contributors xv 1 The CH/π Hydrogen Bond: Implication in Crystal Engineering 1 Motohiro Nishio, Yoji Umezawa, Hiroko Suezawa and Sei Tsuboyama 1.1 Introduction 1 1.2 Cooperative Effect of the CH/π Hydrogen Bond 7 1.3 CH/π Hydrogen Bonds in Supramolecular Chemistry 14 1.4 Crystallographic Database Analyses 25 1.5 Systematic CSD Analyses of the CH/π Hydrogen Bond 28 1.6 Summary and Outlook 31 2 New Aspects of Aromatic π. . . π and C-H . . . π Interactions in Crystal Engineering 41 Roger Bishop 2.1 Introduction 41 2.2 Three-Dimensional Aromatic Structures 44 2.3 Endo,Endo-Facial Dimers 46 2.4 Multiply Halogenated Heteroaromatic Molecules 49 2.5 Expansion of the Endo,Endo-Facial Dimer 56 2.6 (EF)6 Brick-Like Building Blocks 59 2.7 Other Novel Multiple Edge–Face Assemblies 64 2.8 Other Types of Aryl–Aryl Contacts 68 2.9 Conclusions 75 3 CH. . .π and π. . .π Interactions as Contributors to the Guest Binding in Reversible Inclusion and Encapsulation Complexes 79 Dr. Pablo Ballester and Dr. Shannon M. Biros 3.1 Introduction 79 3.2 Probing Aromatic–Aromatic (π–π) Interactions and CH–π Interactions with Solid-State Structures of Reversible Inclusion and Encapsulation Complexes 83 3.2.1 Inclusion Complexes 83 3.3 Summary and Outlook 104 4 A Rudimentary Method for Classification of π···π Packing Motifs for Aromatic Molecules 109 Leigh Loots and Leonard J. Barbour 4.1 Introduction 109 4.2 Theoretical Models 110 4.3 π···π Interactions 111 4.4 Structure Prediction and Comparisons 113 4.5 π···π Interactions in Heteroaromatic Molecules 113 4.6 π···π Interactions in Cocrystals 119 4.7 Summary 123 5 Conformational Flexibility and Selectivity in Host–Guest Systems 125 Nikoletta B. Bathori and Luigi R. Nassimbeni 5.1 Introduction 125 5.2 Selectivity 129 5.3 Concluding Remarks 139 6 Organic π-Radicals in the Solid-State: from Localised to Delocalised σ-Bonding 143 Marc Fourmigue 6.1 Introduction 143 6.2 Molecules for π-Radical Formation 144 6.3 Dimers of Radicals versus Radical Dimers (Pimers) 149 6.4 Solid-State Magnetic and Conducting Properties 154 6.5 Conclusions 159 7 Arene–Perfluoroarene Interactions in Coordination Architectures 163 Akiko Hori 7.1 Introduction 163 7.2 Background 165 7.3 Guest Recognition by Coordination Networks 169 7.4 Fluorinated Coordination Complexes 172 7.5 Cocrystals of Coordination Complexes 179 7.6 Self-Assembly in Solution 181 7.7 Conclusions 182 8 Halogen. . .π Interactions as Important Contributors to Binding Affinity in Medicinal Chemistry 187 Hans Matter, Marc Nazare, and Stefan Gussregen 8.1 Introduction 187 8.2 General Aspects of Halogen Atoms in Medicinal Chemistry 189 8.3 Fluorine: a Unique Halogen Atom 190 8.4 Interactions of Higher Halogen Atoms 196 8.5 Interactions of Higher Halogen Atoms to Aromatic Rings 204 8.6 Conclusions 226 9 Fuzzy Electron-Density Fragments as Building Blocks in Crystal-Engineering Design 233 Paul G. Mezey 9.1 Introduction 233 9.2 A Brief Review of a Fuzzy Electron-Density Fragmentation Scheme Suitable for Molecular Design 235 9.3 The Low-Density "Glue" Range of Globular Macromolecules, Functional Groups, and the Role of π-Interactions in Fuzzy Fragment Selection 238 9.4 Summary 239 10 Noncovalent Interactions of π-systems in Crystal Structures of Transition-Metal Complexes 243 Goran V. Janjic and Snezana D. Zaric 10.1 Introduction 243 10.2 Interactions with Organic π-Systems 244 10.3 Interactions with π-Systems of Chelate Rings 254 11 Intermolecular C–H · · · π(Chelate) Interactions – Prevalence in the Crystal Structures of Metal 1,1-Dithiolates 275 Julio Zukerman-Schpector and Edward R.T. Tiekink 11.1 Introduction 275 11.2 Methodology and Preliminary Survey 277 11.3 Supramolecular Architectures Based on C–H· · ·π Interactions 280 11.4 Discussion and Conclusions 295 12 Supramolecular Aggregation Patterns and Stereochemical Consequences of Tellurium(Lone Pair)· · ·π(Aryl) Interactions 301 Ionel Haiduc, Edward R.T. Tiekink and Julio Zukerman-Schpector 12.1 Introduction 301 12.2 Methodology 302 12.3 Results 303 12.4 The Influence of Te(Lone Pair)· · ·π(Aryl) Synthons Upon Coordination Geometry 318 12.5 Summary and Conclusions 319 13 Supramolecular Assembly of Silver(I) Complexes with Argentophilic and Silver. . .Carbon Interactions 323 Thomas C. W. Mak, Liang Zhao and Xiao-Li Zhao 13.1 Introduction 323 13.2 Silver Double/Multiple Salts Containing Ag2C2 326 13.3 Supramolecular Assembly of Silver(I) Double/Triple Salts with Potentially Exo-Bidentate Ligands 332 13.4 Silver(I) Multiple Salts of 1,3-Butadiynediide (C42−) 337 13.5 Supramolecular Assembly with Silver tert-Butylethynide 338 13.6 Double/Multiple Salts of Silver Arylethynides 342 13.7 Assembly of Silver–Heteroaromatic Ethynide Supramolecular Synthons R-C=C Agn (n = 4, 5) (R = Thienyl, Pyridyl, Pyrazinyl, Pyrimidyl) 346 13.8 Assembly of Silver–Ethynide Supramolecular Synthon Assisted by Silver. . .Aromatic Interaction 350 13.9 Assembly of Silver–Ethynide Supramolecular Synthon Assisted by Intermolecular Silver. . .Halogen Interaction 352 13.10 Coordination Networks Constructed of Multinuclear C2@Agn Aggregates and Polyoxometalate Species 353 13.11 Supramolecular Assembly of Large Silver–Ethynide Clusters 355 13.12 Conclusion and Outlook 363 Acknowledgments 363 References 364 Index 367

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Book SynopsisThe content of this volume has been added to eMagRes (formerly Encyclopedia of Magnetic Resonance) - theTable of ContentsContributors ix Series Preface xvii Preface xix Part A: Basic Science 1 1 An Introduction to Short and Ultrashort T2/T2* Echo Time (UTE) Imaging Ian Young 3 2 The Physics of Relaxation John C. Gore, Adam W. Anderson 15 3 Mechanisms for Short T2 and T2* in Collagen-Containing Tissue Lada V. Krasnosselskaia 31 4 Physical Chemistry of Collagen: The Molecular Basis of Magic Angle Contrast Gary D. Fullerton 43 Part B: Techniques 59 5 Centric SPRITE MRI of Biomaterials with Short T2*s Igor V. Mastikhin, Bruce J. Balcom 61 6 Selective Excitation for Ultrashort Echo Time Imaging John M. Pauly 69 7 Practical Implementation of UTE Imaging Paul M. Margosian, Tetsuhiko Takahashi, Masahiro Takizawa 79 8 MRI with Zero Echo Time M. Weiger, K. P. Pruessmann 97 9 AWSOS Pulse Sequence and High-Resolution UTE Imaging Yongxian Qian, Fernando E. Boada 111 10 Capturing Signals from Fast-Relaxing Spins with Frequency-Swept MRI: SWIFT Michael Garwood, Djaudat Idiyatullin, Curtis A. Corum, Ryan Chamberlain, Steen Moeller, Naoharu Kobayashi, Lauri J. Lehto, Jinjin Zhang, Robert O’Connell, Michael Tesch, Mikko J. Nissi, Jutta Ellermann, Donald R. Nixdorf 125 11 Imaging in the Presence of Prostheses Brian A. Hargreaves, Pauline W. Worters, Kim Butts Pauly, John M. Pauly, Garry E. Gold, Kevin M. Koch 143 12 MR Imaging near Metal with UTE–MAVRIC Sequences Michael Carl, Kevin M. Koch, Jiang Du 155 13 Effects of Hip Prostheses In Situ Exposed to 64 and 128 MHz RF Fields Jeffrey W. Hand, Donald W. McRobbie 163 14 Absorption Methods for ESR and NMR Imaging of Solid Materials Andrew J. Fagan, David J. Lurie 171 Part C: Preclinical 185 15 Contrast Manipulation in MR Imaging of Short T2 and T2* Tissues Nikolaus M. Szeverenyi, Michael Carl 187 16 Magnetization Transfer – Ultrashort Echo Time (MT-UTE) Imaging Fabian Springer, Petros Martirosian, Fritz Schick 197 17 Ultrashort TE Phase and Spectroscopic Imaging of Short T2 Tissues in the Musculoskeletal System Jiang Du, Michael Carl, Graeme M. Bydder 209 18 Quantitative Ultrashort TE (UTE) Imaging of Short T2 Tissues Jiang Du 221 19 MRI-Based Attenuation Correction for Emission Tomography Using Ultrashort Echo Time Sequences Vincent Keereman, Christian Vanhove, Stefaan Vandenberghe 235 20 Imaging of Very Fast Flows with PC-UTE Kieran R. O’Brien, Matthew D. Robson 249 21 Double-Quantum Filtered MRI of Connective Tissues Gil Navon, Uzi Eliav 261 22 Positive-Contrast Visualization of Iron-Oxide-Labeled Cells Peter M. Jakob, Daniel Haddad 273 Part D: Clinical 287 23 Imaging of Short and Ultrashort T2 and T2* Components of Tissues, Fluids and Materials in the Body Using Clinical Magnetic Resonance Systems Graeme M. Bydder 289 24 Image-Based Assessment of Cortical Bone Felix W. Wehrli 305 25 Ultrashort Echo Time Imaging of Phosphorus in Man Matthew D. Robson 319 26 Knee Emily J. McWalter, Hillary J. Braun, Kathryn E. Keenan, Garry E. Gold 325 27 Short and Ultrashort TE Imaging of Cartilage and Fibrocartilage Won C. Bae, Eric Y. Chang, Christine B. Chung 339 28 Myelin Water Imaging Alex L. MacKay, Cornelia Laule 359 29 Quantitative Metabolic MR Imaging of Human Brain Using 17O and 23Na Ian C. Atkinson, Aiming Lu, Keith R. Thulborn 377 30 Sodium MRI in Man: Technique and Findings Paul A. Bottomley 397 31 Short T2/T2* Imaging of Calcification and Atherosclerosis Sonia Nielles-Vallespin 415 32 Ultrashort TE in Cancer Imaging Konstantina Boulougouri, Christina Messiou, Nandita M. deSouza 425 33 Ultrashort TE Imaging of Cryotherapy Aiming Lu, Bruce L. Daniel, Kim Butts Pauly 433 34 Imaging around Orthopedic Hardware: Clinical Applications Catherine L. Hayter, Hollis G. Potter 449 Index 463

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Book SynopsisDrawing on a career of almost 50 years researching and teaching this subject, Kenji Mori's Chemical Synthesis of Hormones, Pheromones and Other Bioregulators is a must-have textbook for students and researchers of organic synthesis and natural products, and a stimulating and inspiring account of a distinguished chemical career.Trade Review"This volume will reward the attention of anyone interested in organic synthesis, in natural products chemistry, or in chemical ecology. It should inspire more synthetic organic chemists to pay attention to current research on the roles played by small molecules in the lives of organisms, and it should encourage biologists and structural chemists to identify, contact, and collaborate with chemical colleagues who are mentally and physically equipped to carry out stereospecific syntheses of nature's signal molecules." (Journal of the American Chemical Society, 23 February 2011) Table of ContentsPreface. Abbreviations. 1 Introduction—Biofunctional Molecules and Organic Synthesis. 1.1 What are biofunctional molecules? 1.2 Developmental stages of studies on biofunctional molecules. 1.3 Small amounts of the samples are now sufficient for the elucidation of the structures of biofunctional molecules. 1.4 Why must biofunctional molecules be synthesized? 1.5 How can we synthesize biofunctional molecules? 1.5.1 What is synthesis? 1.5.2 What kind of consideration is necessary before starting a synthesis? 1.5.3 Synthon. 1.5.4 Molecular symmetry and synthesis. 1.5.5 Criteria for 'A Good Synthesis'. 1.6 What kind of knowledge and techniques are necessary to synthesize biofunctional molecules? 1.6.1 Stereochemistry and reactivity. 1.6.2 Stereochemistry and analytical methods. References. 2 Synthesis of Phytohormones, Phytoalexins and Other Biofunctional Molecules of Plant Origin. 2.1 Phytohormones. 2.1.1 What are phytohormones? 2.1.2 Gibberellins. 2.1.3 Diterpenes related to gibberellins. 2.1.4 Abscisic acid and its relatives—synthesis of optically active compounds. 2.1.5 Brassinosteroids. 2.1.6 Phyllanthrinolactone, a leaf-closing factor. 2.2 Phytoalexins. 2.2.1 What are phytoalexins? 2.2.2 Synthesis of pisatin. 2.2.3 Synthesis of 2-(4-hydroxyphenyl)naphthalene-1,8-dicarboxylic anhydride. 2.2.4 Synthesis of oryzalexins 53 2.2.5 Synthesis of phytocassanes. 2.3 Plant allelochemicals. 2.3.1 Synthesis of glycinoeclepin A. 2.3.2 Synthesis of strigolactones. 2.4 Other bioactive compounds of plant origin. 2.4.1 Synthesis of arnebinol. 2.4.2 Synthesis of magnosalicin. 2.4.3 Synthesis of hernandulcin. 2.4.4 Synthesis of O-methyl pisiferic acid. 2.4.5 Synthesis of diospyrin. 2.4.6 Synthesis of mispyric acid. References. 3 Synthesis of Insect Bioregulators Other than Pheromones. 3.1 Insect juvenile hormones. 3.1.1 What are insect hormones? 3.1.2 Synthesis of juvabione. 3.1.3 Synthesis of the racemates of juvenile hormones. 3.1.4 Synthesis of the enantiomers of juvenile hormones. 3.2 Insect antifeedants. 3.2.1 Synthesis of polygodial. 3.2.2 Synthesis of warburganal. 3.2.3 Synthesis of 3,4-dihydroxypropiophenone 3-β-d-glucopyranoside. 3.2.4 Synthesis of homogynolide A. 3.3 Insect repellents. 3.3.1 Synthesis of rotundial. 3.3.2 Synthesis of polyzonimine. References. 4 Synthesis of Pheromones. 4.1 What are pheromones? 4.2 Methods for enantioselective synthesis. 4.2.1 Derivation from enantiopure natural products. 4.2.2 Enantiomer separation (optical resolution). 4.2.3 Asymmetric synthesis. 4.2.4 Determination of enantiomeric purity. 4.3 Why is it meaningful to synthesize enantiopure pheromones? 4.3.1 Determination of absolute configuration (1). trogodermal. 4.3.2 Determination of absolute configuration (2). hemiacetal pheromone of Biprorulus bibax. 4.3.3 Determination of absolute configuration (3). sesquiterpene pheromone of Eysarcoris lewisi. 4.3.4 Clarification of the relationship between absolute configuration and pheromone activity—exo-brevicomin. 4.3.5 Clarification of structure (1). lineatin. 4.3.6 Clarification of structure (2). American cockroach pheromone. 4.3.7 Clarification of structure (3). acoradiene. 4.3.8 Clarification of structure (4). himachalene-type pheromone. 4.3.9 Preparation of a pure sample for bioassay (1). disparlure. 4.3.10 Preparation of a pure sample for bioassay (2). japonilure. 4.3.11 Preparation of a pure sample for bioassay (3). pheromone of the palaearctic bee, Andrena wilkella. 4.4 Chiral pheromones whose single enantiomers show bioactivity. 4.4.1 Dihydroactinidiolide, a pheromone component of the red imported fire ant. 4.4.2 Lardolure, the aggregation pheromone of the acarid mite. 4.4.3 Pheromone of the fall webworm moth. 4.4.4 Posticlure, the female sex pheromone of Orgyia postica. 4.4.5 Faranal, the trail pheromone of the pharaoh's ant. 4.4.6 (1S,3S,7R)-3-Methyl-α-himachalene, the male sex pheromone of the sandfly from Jacobina, Brazil. 4.4.7 (S )-9-Methylgermacrene-B, the male sex pheromone of the sandfly from Lapinha, Brazil. 4.4.8 (1S,5R)-Frontalin, the bark beetle pheromone. 4.4.9 (1R,5S,7R)-3,4-Dehydro-exo-brevicomin and (S )-2-sec-butyl-4,5-dihyrothiazole, the pheromone components of the male mouse. 4.5 Chiral pheromones whose stereochemistry–bioactivity relationships are diverse and complicated. 4.5.1 Sulcatol, the pheromone of Gnathotrichus sulcatus. 4.5.2 Sex pheromone components of female German cockroach. 4.5.3 Stigmolone, the pheromone of a myxobacterium Stigmatella aurantiaca. 4.5.4 Ipsenol and ipsdienol, pheromones of Ips bark beetles. 4.5.5 Serricornin, the cigarette beetle pheromone. 4.5.6 Stegobinone, the drugstore beetle pheromone. 4.5.7 Supellapyrone, the sex pheromone of the brownbanded cockroach. 4.5.8 Olean, the sex pheromone of the olive fruit fly. 4.5.9 13,23-Dimethylpentatriacontane as the sex pheromone of a tsetse fly. 4.6 Significance of chirality in pheromone science. References. 5 Synthesis of Biofunctional Molecules of Microbial Origin. 5.1 Microbial hormones. 5.1.1 A-factor. 5.1.2 Sch II and relatives, the fruiting-inducing cerebrosides. 5.1.3 Basidifferquinone C. 5.1.4 Sclerosporin. 5.1.5 Sporogen-AO. 5.1.6 Differolide. 5.2 Antibiotics. 5.2.1 Ascochlorin. 5.2.2 Ascofuranone. 5.2.3 Trichostatin A. 5.2.4 Koninginin A. 5.2.5 Cytoxazone. 5.2.6 Neuchromenin. 5.2.7 Nocardione A and B. 5.2.8 Cytosporone E. 5.3 Other bioactive metabolites of micro-organisms. 5.3.1 Monocerin. 5.3.2 Pinthunamide. References. 6 Synthesis of Marine Bioregulators, Medicinals and Related Compounds. 6.1 Marine natural products of ecological importance such as antifeedants. 6.1.1 Stypoldione. 6.1.2 meso- and (±)-Limatulone. 6.1.3 Testudinariol A. 6.1.4 Stellettadine A. 6.2 Marine natural products of medicinal interest. 6.2.1 Punaglandin 4. 6.2.2 Bifurcarenone. 6.2.3 Elenic acid. 6.2.4 Symbioramide. 6.2.5 Penazetidine A. 6.2.6 Penaresidin A and B. 6.2.7 Sulfobacin A, B and flavocristamide A. 6.2.8 Plakoside A. 6.3 Glycosphingolipids and sphingolipids of medical interest. 6.3.1 Esterified cerebroside of human and pig epidermis. 6.3.2 Ceramide B, 6-hydroxylated ceramide in human epidermis. 6.3.3 KRN7000, a glycosphingolipid that stimulates natural killer T cell. 6.3.4 Analogs of KRN7000 prepared in 2003–2006. 6.3.5 Cyclitol, carbasugar and modified d-galactose analogs of KRN7000: RCAI-56 and RCAI-61. References. 7 Synthetic Examination of Incorrectly Proposed Structures of Biomolecules. 7.1 Origin of incorrect or obscure structures. 7.2 Structure fabrications of historical interest. 7.2.1 Kogl's auxin-a and -b, the plant-growth promoters. 7.2.2 Chemical communication system of the green flagellate, Chlamydomonas. 7.2.3 Early fabrications of the structures of insect pheromones. 7.3 Incorrect structures resulting from inappropriate use of purification or analytical methods. 7.4 Inappropriate structural proposal caused by problems in bioassay methods. 7.4.1 Blattellastanoside A and B, putative components of the aggregation pheromone of the German cockroach. 7.4.2 2,2,4,4-Tetramethyl-N,N-bis(2,6-dimethylphenyl)cyclobutane-1,3-diimine as a putative antifeedant against the cotton boll weevil. 7.5 Human errors are inevitable in chemistry, too. References. 8 Conclusion—Science as a Human Endeavor. 8.1 Small molecules are also beautiful. 8.2 Continuous efforts may bring something meaningful. 8.3 Can a scientist eventually have a hope in the future? Acknowledgements. Index.

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Book SynopsisThis resource provides an essential overview of the biological chemistry of the related elements arsenic, antimony, and bismuth. Its interdisciplinary approach brings together analytical chemistry, coordination chemistry, medicinal chemistry, biochemistry, biology, and clinical science.Table of ContentsList of Contributors. Preface. 1 The Chemistry of Arsenic, Antimony and Bismuth (Neil Burford, Yuen-ying Carpenter, Eamonn Conrad and Cheryl D.L. Saunders). 1.1 Properties of the Elements. 1.2 Allotropes. 1.3 Bond Energies. 1.4 Oxidation States. 1.5 Relativistic Effects and Orbital Contraction. 1.6 Structure and Bonding. 1.7 Clusters and Extended Structures. 1.8 Hybridization and Inversion. 1.9 Coordination Chemistry. 1.10 Geological Occurrence. 1.11 Aqueous Chemistry and Speciation. 1.12 Analytical Methods and Characterization. 1.13 Conclusions. 2 Arsenic's Interactions with Macromolecules and its Relationship to Carcinogenesis (Kirk T. Kitchin). 2.1 Introduction. 2.2 Arsenic's Interactions with DNA and Proteins. 2.3 Cancer – MOA. 2.4 Arsenic's Many Connections to Carcinogenesis. 2.5 Sources of Information on Arsenic's Mode of Action, Biochemical Effects, Carcinogenesis in Animals and Man, Metabolism and Analytical Chemistry. 2.6 Conclusion. 3 Biological Chemistry of Antimony and Bismuth (Nan Yang and Hongzhe Sun). 3.1 Introduction. 3.2 Biorelevant Coordination Chemistry of Antimony and Bismuth. 3.3 Antimony and Bismuth Compounds in Medicine. 3.4 Interaction with Nucleic Acids. 3.5 Interaction with Amino Acids and Peptides. 3.6 Interaction with Proteins and Enzymes. 3.7 Conclusion and Perspectives. 4 Metallomics Research Related to Arsenic (Hiroki Haraguchi). 4.1 Metallomics – Integrated Biometal Science. 4.2 Analytical Feasibility of ICP-AES and ICP-MS. 4.3 Chemical Speciation of Trace Elements in Biological Samples. 4.4 Summary. 5 Arsenic in Traditional Chinese Medicine (Kui Wang, Siwang Yu and Tianlan Zhang). 5.1 Arsenic Bearing Minerals and their Clinical Applications. 5.2 Metabolism and Pharmacokinetics of Arsenic Bearing Minerals. 5.3 Pharmacological Activities and Mechanisms of Actions of ABMs. 5.4 Perspectives. 6 Microbial Transformations of Arsenic in Aquifers (Jonathan R. Lloyd). 6.1 An Introduction to the Microbial Cycling of Arsenic. 6.2 The Biochemistry of Microbial Arsenic Transformations. 6.3 Microbially Driven Mobilization of Arsenic in Aquifers: a Humanitarian Disaster. 6.4 Conclusions and Future Directions. 7 Biomethylation of Arsenic, Antimony and Bismuth (Richard O. Jenkins). 7.1 Introduction. 7.2 Biomethylation of Arsenic. 7.3 Biomethylation of Antimony. 7.4 Biomethylation of Bismuth. 8 Metalloid Transport Systems (Hsueh-Liang Fu, Xuan Jiang and Barry P. Rosen). 8.1 Introduction. 8.2 Metalloid Uptake Systems. 8.3 Metalloid Efflux Systems. 8.4 Summary and Conclusions. 9 Bismuth Complexes of Porphyrins and their Potential in Medical Applications (Bernard Boitrel). 9.1 Introduction. 9.2 Early Work (1969-1994). 9.3 Bismuth Complexes of Unfunctionalized Porphyrins. 9.4 Bismuth Complexes of Functionalized Porphyrins. 9.5 Future Strategies Towards Bifunctional Chelates (BFC) – Conclusions. 10 Helicobacter pylori and Bismuth (Aruni H.W. Mendis and Barry J. Marshall). 10.1 Introduction. 10.2 Helicobacter pylori. 10.3 Bismuth as an Antimicrobial Agent. 10.4 Mechanism of Action of Bismuth Citrate and CBS on H. pylori and Ulcer Healing. 10.5 In Vitro Susceptibility of H. pylori and other Bacteria to Bismuth Compounds and Antibiotics. 10.6 The Effect of pH on Bactericidal Activity of Bismuth Compounds. 10.7 Novel Preparations of Bismuth Compounds. 10.8 Novel Delivery Systems for Bismuth Compounds and Other Antibiotics. 10.9 The Biochemical Targets of Bismuth. 10.10 Binding of Bismuth Compounds to Plasma Proteins. 11 Application of Arsenic Trioxide Therapy for Patients with Leukaemia (Bo Yuan, Yuta Yoshino, Toshikazu Kaise and Hiroo Toyoda). 11.1 Introduction. 11.2 Cellular and Molecular Mechanisms of ATO Actions. 11.3 Pharmacokinetics of ATO in APL Patients. 11.4 Potential Combination Therapies with ATO. 11.5 Potential ATO Application to Other Leukaemias. 11.6 Conclusion. 12 Anticancer Activity of Molecular Compounds of Arsenic, Antimony and Bismuth (Edward R.T. Tiekink). 12.1 Introduction. 12.2 Arsenic Compounds. 12.3 Antimony Compounds. 12.4 Bismuth Compounds. 12.5 Conclusions. 13 Radiobismuth for Therapy (Martin W. Brechbiel and Ekaterina Dadachova). 13.1 Introduction. 13.2 Targeting Vectors. 13.3 α-Emitters versus β--Emitters. 13.4 Radionuclides. 13.5 Radiolabeling – Chemistry. 13.6 Preclinical Studies. 13.7 Targeted α-Therapy versus Targeted β-Therapy. 13.8 Clinical Studies. 13.9 Alternate Delivery Methods and Uses. 13.10 Prospects and Conclusions. 14 Genetic Toxicology of Arsenic and Antimony (Toby G. Rossman and Catherine B. Klein). 14.1 Introduction. 14.2 DNA Damage in Cells Treated with Arsenicals. 14.3 Mutagenesis in Cells Treated with Arsenicals. 14.4 Other Genotoxic Events in Cells Treated with Arsenicals. 14.5 Effects of Arsenicals on DNA Repair. 14.6 Indirect Mechanisms of Mutagenicity and Comutagenicity by Arsenicals. 14.7 Mutagenesis and Transformation as Secondary Effects of Genomic Instability. 14.8 Antimony. 15 Metalloproteomics of Arsenic, Antimony and Bismuth Based Drugs (Cheuk-Nam Tsang, Ruiguang Ge and Hongzhe Sun). 15.1 Introduction. 15.2 Chemical Speciation of Arsenic Based Drugs and their Metallometabolism. 15.3 Metalloproteomics and its Applications to As-, Sb- and Bi-Based Metallodrugs. 15.4 Biological Regulation of Arsenic and Antimony. 15.5 Conclusions. Index.

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Book SynopsisHeterocycles in Life and Society is an introduction to the chemistry of heterocyclic compounds, focusing on their origin and occurrence in nature, biochemical significance and wide range of applications.Trade ReviewNamed CHOICE Outstanding Title for 2012"Summing Up: Highly recommended. All students, researchers/faculty, and professionals." (Choice, 1 January 2012)Table of ContentsPREFACE TO SECOND ENGLISH EDITIONPREFACE TO FIRST ENGLISH EDITION 1 MOLECULAR RINGS STUDDED WITH JEWELS1.1 From Homocycle to Heterocycle 1.2 Building Heterocycles from Benzene 1.3 Some More Kinds of Heterocycles 1.4 Problems 1.5 Suggested Reading 2 WHY NATURE PREFERS HETEROCYCLES 2.1 Reactions for All Tastes 2.2 Heterocycles as Acids and Bases 2.3 Heterocycles and Metals 2.4 ‘There are Subtle Ties of Power...' 2.5 Tautomerism: Heterocycles and Their ‘Masks' 2.6 Problems 2.7 Suggested Reading 3 HETEROCYCLES AND HEREDITARY INFORMATION 3.1 Nucleic Acids 3.2 The Double Helix 3.3 How One DNA Doubles Itself 3.4 Protein Synthesis. Genetic Code and Genome 3.5 What are Mutations? 3.6 Mysterious Telomers 3.7 Gene Expression 3.8 Problems 3.9 Suggested Reading 4 ENZYMES, COENZYMES AND VITAMINS 4.1 Molecular Robots 4.2 Coenzymes and Enzymes as ‘Joint Molecular Ventures' 4.3 Vitamins, the ‘Molecules of Health' 4.4 Ribozymes: Vestiges of an Ancient World 4.5 Problems 4.6 Suggested Reading 5 HETEROCYCLES AND BIOENERGETICS 5.1 ATP as the Universal Currency of Energy 5.2 Breathing 5.3 Problems 5.4 Suggested Reading 6 HETEROCYCLES AND PHOTOSYNTHESIS 6.1 Chlorophyll: Sunlight-receiving Antenna and Energy Carrier 6.2 What Daylight can Achieve 6.3 Photosynthesis without Light 6.4 Problems 6.5 Suggested Reading 7 HETEROCYCLES AND HEALTH 7.1 Medicines from a Natural Storehouse 7.2 Heterocycles versus Infectious Microbes 7.3 Heterocycles and Viral Infections 7.4 Heterocycles and the Diseases of Our Century 7.5 Heterocyclic Molecules in Combat with Ulcer and Sexual Disfunctions 7.6 Problems 7.7 Suggested Reading 8 HETEROCYCLES IN AGRICULTURE 8.1 A Century of Chemical Warfare against Weeds 8.2 Regulators of Plant Growth 8.3 The Struggle against Voracious Insects 8.4 Resisting the Kingdoms of Mustiness and Rot 8.5 Heterocycles in Animal Husbandry 8.6 Combinatorial Chemistry and Functional Genomics in the Synthesis of Biologically Active Heterocyclic Compounds 8.7 Problems 8.8 Suggested Reading 9 HETEROCYCLES IN INDUSTRY AND TECHNOLOGY 9.1 Heterocycles and Natural Colors 9.2 Dyes 9.3 Fluorescent Agents 9.4 Color Change Compounds 9.5 Fire Retardancy 9.6 Photographic Materials and Recorders of Information 9.7 Heterocycles as Food Additives 9.8 Heterocycles as Cosmetics and Perfumery Ingredients 9.9 Other Applications 9.10 Problems 9.11 Suggested Reading 10 HETEROCYCLES AND SUPRAMOLECULAR CHEMISTRY 10.1 Molecular Recognition and Host-Guest Interactions 10.2 Self-assembling Molecular Systems 10.3 Problems 10.4 Suggested Reading 11 HETEROCYCLES AND 21st CENTURY CHALLENGES 11.1 Energy Problems 11.2 Ecology and Green Chemistry 11.3 Biotechnology and Related Problems 11.4 From Molecular Devices to Molecular Computer 11.5 Problems 11.6 Suggested Reading 12 THE ORIGIN OF HETEROCYCLES 12.1 Origin of the Universe and Appearance of Chemical Elements 12.2 Iterstellar Molecules 12.3 Organic Compounds in Comets and Meteorites 12.4 Do Heterocycles exist on the Moon and Mars? 12.5 The Atmosphere of Earth and Other Planets 12.6 Heterocycles and the Origin of the Biosphere 12.7 Problems 12.8 Suggested Reading CONCLUSION ANSWERS AND REFERENCES TO SELECTED PROBLEMS INDEX

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Book SynopsisWritten by internationally recognised leaders in the field, Metal Amide Chemistry is the authoritative survey of this important class of compounds, the first since Lappert and Power's 1980 book Metal and Metalloid Amides.Trade Review"This book is a very timely summary of the metal amide chemistry that has surfaced over the past three decades ... .An indisputable success: I can recommend this book to all colleagues and students who are actively pursuing research in the fields of coordination, organic, and inorganic chemistry." (Angewandte Chemie International Edition, February 2010)Table of ContentsBiographies. Preface. 1. Introduction. 1.1. Scope and Organisation of Subject Matter. 1.2. Developments and Perspectives. 2. Alkali Metal Amides. 2.1. Introduction. 2.2. Lithium Amides. 2.3. Sodium Amides. 2.4. Potassium Amides. 2.5. Rubidium Amides. 2.6. Caesium Amides. 3. Beryllium and the Alkaline Earth Metal Amides. 3.1. Introduction. 3.2. Beryllium Amides. 3.3. Magnesium Amides. 3.4. Calcium Amides. 3.5. Strontium Amides. 3.6. Barium Amides. 4. Amides of the Group 3 Lanthanide Metals. 4.1. Introduction. 4.2. The Pre-1996 Literature: Anwander's Review. 4.3. The Recent (Post-1995) Literature. 5. Amides of the Actinide Metals. 5.1. Introduction 5.2.Neutral Amidouranium (IV) and Thorium (IV) Complexes. 5.3. Neutral UIII Amides. 5.4. Neutral Mixed Valence (UIII/UIV), UII UV and UVI Amides. 5.5. Amidouranates. 5.6. Amidouranium Tetraphenylborates. 6. Amides of the Transition Metals. 6.1. Introduction. 6.2. Transition Metal Derivatives of Monodentate Amides. 6.3. Transition Metal Complexes of Polydentate Amido Ligands. 6.4. Other Chelating Amido Ligands. 7. Amides of Zinc, Cadmium and Mercury. 7.1. Introduction. 7.2. Neutral Homoleptic Zinc, Cadmium and Mercury Amides. 7.3. Ionic Metal Amides. 7.4. Lewis Base Complexes, Chelated Metal Amides and Heteroleptic Amido Complexes. 8. Amides of the Group 13 Metals. 8.1. Introduction. 8.2. Aluminum Amides. 8.3. Gallium Amides. 8.4. Indium Amides. 8.5. Thallium Amides. 9. Subvalent Amides of Silicon and the Group 14 Metals. 9.1. Introduction. 9.2. Subvalent Amidosilicon Compounds. 9.3. Amidometal(II) Chemistry [Ge(II), Sn(II), Pb(II)]. 9.4. Dimeric Metal(III) Imides: Biradicaloid Compounds. 9.5. Higher-Nuclearity Group 14 Metalloid Clusters having Amido Ligands. 10. Amides of the Group 15 Metals (As, Sb, Bi). 10.1. Introduction. 10.2. Mononuclear Group 15 Metal (III) Amides. 10.3. Oligomeric Group 15 Metal Imides. 10.4. Mononuclear Group 15 Metal (V) Amides. 10.5. Group 15 Metal (III) Macrocyclic Imides. 10.6. Miscellaneous Group 15 Metal-Nitrogen Compounds. Index.

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Book Synopsis Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra Table of ContentsPreface. Chapter 1: Introduction to 1H NMR. 1.1 Historical background. 1.2 Basic Theory. 1.3 The 1H chemical shift. 1.3.1.Nuclear shielding, reference compounds,. 1.4. 1H Substituent chemical shifts (SCS). 1.4.1. Two-bond effects (H.C.X), Shoolery’s rules,. 1.4.2. Three-bond effects (H.C.C.X). 1.4.3.1H SCS in olefins and aromatics. 1.5 Long range effects on 1H chemical shifts. 1.5.1. Steric (Van-der-Waals) shifts. 1.5.2. electric field and anisotropic shifts. 1.5.3. ã electron effects, aromatic ring currents. 1.5.4. Hydrogen bonding shifts. 1.6.Tables of 1H Chemical Shifts of Common Cyclic Systems. Chapter 2: Interpretation of 1H NMR coupling patterns. 2.1 Fine Structure due to HH coupling. 2.2 The Analysis of NMR Spectra. 2.2.1. Nomenclature of the spin system, chemical and magnetic equivalence. 2.2.2. Two interacting nuclei, the AB spectrum. 2.2.3. Three interacting nuclei, the ABX spectrum. 2.2.4. Four interacting nuclei, the ABRX spectrum, the AA?XX? spectrum. 2.2.5. Iterative Computer Analysis, examples. 2.3. The Mechanism of Spin-Spin Coupling. 2.3.1. Geminal HH Couplings. 2.3.2. Vicinal HH Couplings, CH:CH couplings, CH.CH couplings. 2.3.3. Ab-initio calculations of couplings. 2.3.4. Long-range HH Couplings. 2.4. HF Couplings. 2.4.1. Geminal HF Couplings. 2.4.2. Vicinal HF Couplings, CH:CF couplings, CH.CF couplings. 2.4.3. Long-range HF Couplings. Chapter 3: Methods of Predicting 1H Chemical Shifts. 3.1. Quantum mechanical calculations of 1H Chemical shifts. 3.2. The Data Base Approach, the Hose code. 3.3. Semi-empirical calculations,. 3.4. Theory of the CHARGE program,. 3.4.1 Through Bond Effects. 3.4.2 1H Chemical Shifts in Substituted Methanes and Ethanes. 3.4.3 Through Space Effects, steric, electric field, magnetic anisotropy. 3.4.4Hydrogen Bonding Shifts, ab-initio calculations. 3.4.5 Aromatic Compounds, ring currents, ã-electron densities. Chapter 4: Modelling 1H Chemical Shifts, Alkanes,Alkenes and Alkynes. 4.1. Alkanes. 4.1.1 H..H and C..H steric effects. 4.1.2 The methyl effect. 4.1.3 C.C Bond Anisotropy. 4.1.4 Observed vs Calculated Shifts. a) Acyclic alkanes. b) Cyclic Alkanes. c) Methyl Cycloalkanes. d) Androstane. e) Chemical Shift contributions in Cyclohexane. 4.2 Alkenes. 4.2.1.C=C Bond Anisotropy and Shielding. 4.2.2 Observed vs Calculated Shifts. a) Acyclic alkenes. b) Monocyclic alkenes. c) Aromatic alkenes. d) Norbornenes and bicyclooctenes. e) Pinenes. f) Conclusions. 4.3.Alkynes. 4.3.1.CðC Bond Anisotropy and Shielding. 4.3.2 Observed vs Calculated Shifts. 4.3.3. Acetylene SCS. 4.3.4. Contributions to Acetylene SCS. 4.3.5. Napthyl and Phenanthryl acetylenes. 4.4. Summary. Chapter 5: MODELLING 1H CHEMICAL SHIFTS, Aromatics. 5.1 Aromatic Hydrocarbons. 5.1.1. Ring currents, ã-electron density, steric effects. 5.1.2. Observed vs Calculated Shifts. a) Condensed aromatics. b) Cyclophanes. c)Substituted Benzenes. 5.2. Heteroaromatics. 5.2.1. Theory and Application to Heteroaromatics. 5.2.2. Observed vs Calculated Shifts.. a) Furans, thiophenes and pyrroles. b) Indoles,quinolines ans isoquinolines. c) Diazabenzenes and azoles. 5.2.3. Ring current and ã-electron shifts. 5.3. Summary. Chapter 6: MODELLING 1H CHEMICAL SHIFTS, Mono valent Substituents. 6.1. Flourocompounds. 6.1.1. Electric field theory. 6.1.2. Fluoroalkanes. 6.1.3. Fluoroalkenes. 6.2. Steric,Anisotropic and Electric Field Effects in Chloro,bromo and Iodo SCS. 6.2.1. Aromatic halides. 6.2.2. Alkyl halides. 6.2.3. Contributions to Halo SCS in cyclohexanes. 6.2.4. Steric Coefficients for Halogens. 6.3. Hydroxy Compounds. 6.3.1 Alcohols and diols. 6.3.2Phenols. 6.4. Amines. 6.4.1 Observed vs Calculated Shifts. 6.5. Cyanides. 6.5.1 Observed vs Calculated Shifts. 6.5.2. Cyano SCS. 6.6. Nitro Compounds. 6.6.1. Observed vs Calculated Shifts. 6.6.2.Conformational Analysis. 6.7. Summary. Chapter 7: MODELLING 1H CHEMICAL SHIFTS, Divalent Substituents. 7.1. Aldehydes and Ketones. 7.1.1.Aliphatic aldehydes and ketones. a) Observed vs Calculated shifts. 7.1.2. Aromatic aldehydes and ketones. a). Keto-enol tautomerism in anthrone. 7.2. Esters. 7.2.1.Observed vs Calculated shifts. 7.3 Amides. 7.3.1.Aliphatic and cyclic amides. 7.3.2 Aromatic amides. 7.4. Ethers. 7.4.1.Oxygen SCS in ethers. 7.4.2.Observed vs Calculated Shifts. 7.5. Sulfoxides, sulfones, sulphites. 7.5.1.Observed vs Calculated Shifts. 7.6. Summary. Chapter 8: 1H CHEMICAL SHIFTS AND STRUCTURAL CHEMISTRY. 8.1. Electronic Structure Calculations. 8.1.1. Basis sets. 8.2. Molecular Mechanics Calculations. 8.2.1. Conformer generation. 8.3. Molecular Geometries and 1H Chemical Shifts. 8.3.1. Methyl anthracene-9-carboxylate. 8.3.2. N-formyl aniline. 8.3.3. Benzosuberone. 8.4. Rate Processes and NMR Spectra. 8.4.1. Theory. 8.4.2. Amide rotation. 8.4.3. Proton exchange equilibria. 8.4.4. Rotation about single bonds, ring inversion processes. 8.5. Solvent Effects. 8.5.1. Non-polar compounds. 8.5.2. Polar Aprotic Compounds. 8.5.3. Protic Compounds. 8.5.4. Diols and Polyhydroxy Compounds. 8.5.5. Chemical Shift.Contributions. 8.6. Summary. Chapter 9: Strategies for 1H NMR prediction. 9.1. Calculating 1H NMR spectra. 9.1.1. Molecular Modelling, PCMODEL. 9.1.2. Calculating 1H chemical shifts and coupling constants, HNMRSPEC. 9.1.3. Displaying the calculated 1H spectrum, 1HPLOT. 9.1.4. Advanced use of HNMRSPEC_S. 9.1.5. Calculation/Iteration of 2nd order 1H spectra from specified δ’s and J’s. LAOCOON. 9.2. Automated spectral prediction, NMRPredict. Appendix 1. The observed vs calculated 1H NMR chemical shifts of ca 1000 spectra. Appendix 2. The observed vs calculated 1H NMR chemical shifts of 113 Substituted Benzenes. Appendix 3. The observed vs calculated 1H NMR chemical shifts of 65 Substituted Pyridines.

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Book SynopsisIntended to serve as lecture material for courses involving preparative solid-state chemistry, Synthesis of Inorganic Materials offers clear and detailed descriptions on how to prepare materials and alloys that exhibit important optical, magnetic, and electrical properties on a laboratory scale.Table of ContentsInside Front Cover: Periodic Table of the Elements. Inside Back Cover: Divisions of Geological Time. Foreword (Derek J. Fray). Preface. Acknowledgements. 1 Introduction. 2 Practical Equipment. 2.1 Containers. 2.2 Milling. 2.3 Fabrication of Ceramic Monoliths. 2.4 Furnaces. 2.5 Powder X-ray Diffractometry. 3 Artificial Cuprorivaite CaCuSi4O10 (Egyptian Blue) by a Salt-Flux Method. 4 Artificial Covellite CuS by a Solid–Vapour Reaction. 5 Turbostratic Boron Nitride t-BN by a Solid–Gas Reaction Using Ammonia as the Nitriding Reagent. 6 Rubidium Copper Iodide Chloride Rb4Cu16I7Cl13 by a Solid-State Reaction. 7 Copper Titanium Zirconium Phosphate CuTiZr(PO4)3 by a Solid-State Reaction Using Ammonium Dihydrogenphosphate as the Phosphating Reagent. 8 Cobalt Ferrite CoFe2O4 by a Coprecipitation Method. 9 Lead Zirconate Titanate PbZr0.52Ti0.48O3 by a Coprecipitation Method Followed by Calcination. 10 Yttrium Barium Cuprate YBa2Cu3O7–δ (δ ~ 0) by a Solid-State Reaction Followed by Oxygen Intercalation. 11 Single Crystals of Ordered Zinc–Tin Phosphide ZnSnP2 by a Solution-Growth Technique Using Molten Tin as the Solvent. 12 Artificial Kieftite CoSb3 by an Antimony Self-Flux Method. 13 Artificial Violarite FeNi2S4 by a Hydrothermal Method Using DL-Penicillamine as the Sulfiding Reagent. 14 Artificial Willemite Zn1.96Mn0.04SiO4 by a Hybrid Coprecipitation and Sol-Gel Method. 15 Artificial Scheelite CaWO4 by a Microwave-Assisted Solid-State Metathetic Reaction. 16 Artificial Hackmanite Na8[Al6Si6O24]Cl1.8S0.1 by a Structure-Conversion Method with Annealing Under a Reducing Atmosphere. 17 Gold-Ruby Glass from a Potassium-Antimony-Borosilicate Melt with a Controlled Annealing. Index.

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Book SynopsisIntended to serve as lecture material for courses involving preparative solid-state chemistry, Synthesis of Inorganic Materials offers clear and detailed descriptions on how to prepare materials and alloys that exhibit important optical, magnetic, and electrical properties on a laboratory scale.Trade Review"The volume is designed as a textbook for a graduate or senior undergraduate laboratory course in chemistry, ceramics, materials science, and solid state physics." (Booknews, 1 June 2011) Table of ContentsInside Front Cover: Periodic Table of the Elements. Inside Back Cover: Divisions of Geological Time. Foreword (Derek J. Fray). Preface. Acknowledgements. 1 Introduction. 2 Practical Equipment. 2.1 Containers. 2.2 Milling. 2.3 Fabrication of Ceramic Monoliths. 2.4 Furnaces. 2.5 Powder X-ray Diffractometry. 3 Artificial Cuprorivaite CaCuSi4O10 (Egyptian Blue) by a Salt-Flux Method. 4 Artificial Covellite CuS by a Solid–Vapour Reaction. 5 Turbostratic Boron Nitride t-BN by a Solid–Gas Reaction Using Ammonia as the Nitriding Reagent. 6 Rubidium Copper Iodide Chloride Rb4Cu16I7Cl13 by a Solid-State Reaction. 7 Copper Titanium Zirconium Phosphate CuTiZr(PO4)3 by a Solid-State Reaction Using Ammonium Dihydrogenphosphate as the Phosphating Reagent. 8 Cobalt Ferrite CoFe2O4 by a Coprecipitation Method. 9 Lead Zirconate Titanate PbZr0.52Ti0.48O3 by a Coprecipitation Method Followed by Calcination. 10 Yttrium Barium Cuprate YBa2Cu3O7–δ (δ ~ 0) by a Solid-State Reaction Followed by Oxygen Intercalation. 11 Single Crystals of Ordered Zinc–Tin Phosphide ZnSnP2 by a Solution-Growth Technique Using Molten Tin as the Solvent. 12 Artificial Kieftite CoSb3 by an Antimony Self-Flux Method. 13 Artificial Violarite FeNi2S4 by a Hydrothermal Method Using DL-Penicillamine as the Sulfiding Reagent. 14 Artificial Willemite Zn1.96Mn0.04SiO4 by a Hybrid Coprecipitation and Sol-Gel Method. 15 Artificial Scheelite CaWO4 by a Microwave-Assisted Solid-State Metathetic Reaction. 16 Artificial Hackmanite Na8[Al6Si6O24]Cl1.8S0.1 by a Structure-Conversion Method with Annealing Under a Reducing Atmosphere. 17 Gold-Ruby Glass from a Potassium-Antimony-Borosilicate Melt with a Controlled Annealing. Index.

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Book SynopsisA membrane reactor is a device for simultaneously performing a reaction and a membrane-based separation in the same physical device. Therefore, the membrane not only plays the role of a separator, but also takes place in the reaction itself. This text covers, in detail, the preparation and characterisation of all types of membranes used in membranes reactors. Each membrane synthesis process used by membranologists is explained by well known scientists in their specific research field. The book opens with an exhaustive review and introduction to membrane reactors, introducing the recent advances in this field. The following chapters concern the preparation of both organic and inorganic, and in both cases, a deep analysis of all the techniques used to prepare membrane are presented and discussed. A brief historical introduction for each technique is also included, followed by a complete description of the technique as well as the main results presented in the inteTable of ContentsContributors. Glossary. Introduction – A Review of Membrane Reactors (Fausto Gallucci, Angelo Basile and Faisal Ibney Hai). 1 Introduction. 2 Membranes for Membrane Reactors. 2.1 Polymeric Membranes. 2.2 Inorganic Membranes. 2.3 Membrane Housing. 2.4 Membrane Separation Regime. 3 Salient Features of Membrane Reactors. 3.1 Applications of Membrane Reactors. 3.2 Advantages of the Membrane Reactors. 4 Hydrogen Production by Membrane Reactors. 4.1 Methane Steam Reforming. 4.2 Dry Reforming of Methane. 4.3 Partial Oxidation of Methane. 4.4 Water Gas Shift Reaction Performed in Membrane Reactors. 4.5 Outlines on Reforming Reactions of Renewable Sources in Membrane Reactors. 5 Other Examples of Membrane Reactors. 5.1 Zeolite Membrane Reactors. 5.2 Fluidised Bed Membrane Reactor. 5.3 Perovskite Membrane Reactors. 5.4 Hollow Fibre Membrane Reactors. 5.5 Catalytic Membrane Reactors. 5.6 Photocatalytic Membrane Reactors. 6 Membrane Bioreactor. 6.1 A Brief History of the MBR Technology Development. 6.2 Market Value and Drivers. 6.3 Commercially Available MF/UF Membranes for MBR. 6.4 Advantages of MBR over CAS. 6.5 Organics and Nutrients Removal in MBR. 6.6 Recalcitrant Industrial Wastewater Treatment by MBR. 6.7 Recent Advances in Membrane Bioreactors Design/Operation. 6.8 Development Challenges. 6.9 Future Research. 7 Conclusion. References. 1 Microporous Carbon Membranes (Miki Yoshimune and Kenji Haraya). 1.1 Introduction. 1.2 Transport Mechanisms in Carbon Membranes. 1.3 Methods for the Preparation of Microporous Carbon Membranes. 1.4 Membrane Modules. 1.5 Applications of Membranes in Membrane Reactor Processes. 1.6 Final Remarks and Conclusions. 2 Metallic Membranes by Wire Arc Spraying: Preparation, Characterisation and Applications (Sayed Siavash Madaeni and Parisa Daraei). 2.1 Introduction. 2.2 Thermal Spraying. 2.3 Preparation of Membranes. 2.4 Characterisation of Prepared Metallic Membrane. 2.5 Applications of Prepared Metallic Membrane. 2.6 Final Remarks and Conclusions. 3 Inorganic Hollow Fibre Membranes for Chemical Reaction (Benjamin F. K. Kingsbury, Zhentao Wu and K. Li). 3.1 Introduction. 3.2 Preparation of Inorganic Hollow Fibre Membranes. 3.3 Coating of Pd/Ag Membranes. 3.4 Catalyst Impregnation. 3.5 Application in Chemical Reaction. 3.6 Final Remarks and Conclusions. 4 Metallic Membranes Prepared by Cold Rolling and Diffusion Welding (Silvano Tosti). 4.1 Introduction. 4.2 Preparation Method. 4.3 Applications. 4.4 Conclusions. 5 Preparation and Synthesis of Mixed Ionic and Electronic Conducting Ceramic Membranes for Oxygen Permeation (Jianhua Tong and Ryan O'Hayre). 5.1 Introduction. 5.2 Preparation of MIEC Ceramic Powders. 5.3 Preparation of MIEC Membranes. 5.4 Example Applications of MIEC Membranes for the Partial Oxidation of Methane. 5.5 Final Remarks and Conclusions. 6 Nanostructured Perovskites for the Fabrication of Thin Ceramic Membranes and Related Phenomena (V.V. Zyryanov, A.P. Nemudry and V.A. Sadykov). 6.1 Introduction. 6.2 Support. 6.3 Selection of Ceramics with High Oxygen Mobility. 6.4 Synthesis of Ceramics with Required Ts and a High Oxygen Permeability. 6.5 Combination of Compatible Materials and Operations. 6.6 Design of Catalyst for Selective Reforming of Methane to Syngas. 6.7 Conclusion. 7 Compact Catalytic Membrane Reactors for Reforming Applications Based on an Integrated Sandwiched Catalyst Layer (Sreekumar Kurungot and Takeo Yamaguchi). 7.1 Introduction. 7.2 Experimental. 7.3 Results and Discussion. 7.4 Conclusion. 8 Zeolite Membrane Reactors (Carlos Tellez and Miguel Menendez). 8.1 Introduction. 8.2 Zeolite Membrane Preparation Outlines. 8.3 Detailed Preparation Method of a Zeolite Membrane. 8.4 Types of Zeolite Membrane Reactors. 8.5 Concluding Remarks. 9 Metal Supported and Laminated Pd-Based Membranes (Silvano Tosti, Angelo Basile and Fausto Gallucci). 9.1 Introduction. 9.2 Preparation Method. 9.3 Applications. 9.4 Conclusions. 10 PVD Techniques for Metallic Membrane Reactors (R. Checchetto, R.S. Brusa, A. Miotello and A. Basile). 10.1 Introduction. 10.2 Physical Vapour Deposition Techniques. 10.3 Pd-Based Metallic Membranes. 10.4 Conclusions. 11 Membranes Prepared via Electroless Plating (M. Broglia, P. Pinacci and A. Basile). 11.1 Introduction. 11.2 Description of the Electroless Plating Process. 11.3 Morphology of Palladium Deposits. 11.4 Pd-Alloy Preparation. 11.5 Membrane Performances and Integration in Membrane Reactors. 11.6 Conclusions. 12 Silica Membranes – Preparation by Chemical Vapour Deposition and Characteristics (J. Galuszka and T. Giddings). 12.1 Introduction. 12.2 Fundamentals of Chemical Vapour Deposition. 12.3 CVD Apparatus. 12.4 Silica H-Membranes Produced by CVD. 12.5 Silica Membrane Structure and Transport Mechanism. 12.6 Hydrothermal Stability of Silica Membranes. 12.7 Examples of Silica Membrane Application. 12.8 Conclusions. 13 Membranes Prepared via Molecular Layering Method (A.A. Malygin, A.A. Malkov, S.V. Mikhaylovskiy, S.D. Dubrovensky, N.L. Basov, M.M. Ermilova, N.V. Orekhova and G.F. Tereschenko). 13.1 Introduction. 13.2 Molecular Layering: Principles, Synthesis Possibilities and Fields of Application. 13.3 Optimisation of MR Structure and Catalytic Properties by the ML Method. 14 Solvated Metal Atoms in the Preparation of Catalytic Membranes (Emanuela Pitzalis, Claudio Evangelisti, Nicoletta Panziera, Angelo Basile, Gustavo Capannelli and Giovanni Vitulli). 14.1 Introduction. 14.2 Preparation of Catalytic Membranes. 14.3 Catalytic Exploitation. 14.4 Conclusions. 15 Electrophoretic Deposition for the Synthesis of Inorganic Membranes (F.J. Varela-Gandıa, A. Berenguer-Murcia, A. Linares-Solano, E. Morallon and D. Cazorla-Amoros). 15.1 Introduction. 15.2 State of the Art. 15.3 Experimental. 15.4 Discussion and Applications. 15.5 Conclusions. 16 Electrochemical Preparation of Nanoparticle Deposits: Application to Membranes and Catalysis (J. Arias-Pardilla, A. Berenguer-Murcia, D. Cazorla-Amoros and E. Morallon). 16.1 Introduction. 16.2 State of the Art. 16.3 Experimental. 16.4 Discussion and Applications. 16.5 Conclusions. 17 Electrochemical Preparation of Pd Seeds/Inorganic Multilayers on Structured Metallic Fibres (F. Basile, P. Benito, G. Fornasari, M. Monti, E. Scavetta, M. Tonelli and A. Vaccari). 17.1 Introduction. 17.2 Brief Review on Preparation Method. 17.3 Explanation of the Proposed Preparation Method. 17.4 Multilayer Preparation on Metal Substrates. 17.5 Final Remarks and Conclusion. 18 Membranes Prepared Via Spray Pyrolysis (Mingtao Li and Liejin Guo). 18.1 Introduction. 18.2 Spray Pyrolysis Material Preparation Method. 18.3 Selected Membranes Prepared Via Spray Pyrolysis Coating Method. 18.4 Catalyst Synthesis and Spread in PEMFC. 18.5 Remarks and Perspectives. 19 Preparation and Characterisation of Nanocrystalline and Quasicrystalline Alloys by Planar Flow Casting for Metal Membranes (J.W. Phair and M.A. Gibson). 19.1 Introduction. 19.2 Properties and Preparation of Nanocrystalline and Quasicrystalline Metals. 19.3 Preparation of Nanocrystalline and Quasicrystalline Metal Membranes by Planar Flow Casting. 19.4 Nanocrystalline and Quasicrystalline Metal Membranes for Hydrogen Separation. 19.5 Concluding Remarks. 20 Preparation and Characterisation of Amorphous Alloy Membranes (Shin-ichi Yamaura and Akihisa Inoue). 20.1 Introduction. 20.2 Brief Review of Preparation Methods. 20.3 Experimental Procedure. 20.4 Hydrogen Permeation of Ni-Nb-Zr Amorphous Alloy Membranes. 20.5 Hydrogen Production by Methanol Steam Reforming Using Melt-Spun Ni-Nb-Ta-Zr-Co Amorphous Alloy Membrane. 20.6 Final Remarks and Conclusions. 21 Membranes Prepared Via Phase Inversion (M.G. Buonomenna, S.-H. Choi, F. Galiano and E. Drioli). 21.1 Introduction. 21.2 Brief Review. 21.3 Explanation of the Phase Inversion Process. 21.4 Some Applications. 21.5 Conclusions. 22 Porous Flat Sheet, Hollow Fibre and Capsule Membranes by Phase Separation of Polymer Solutions (Mathias Ulbricht and Heru Susanto). 22.1 Introduction. 22.2 Porous Polymeric Membranes Classification. 22.3 Polymers for Porous Membranes. 22.4 Polymeric Membrane Preparation Via Phase Separation. 22.5 Industrial Manufacturing of Porous Polymeric Membranes. 22.6 Applications in Membrane Reactor Processes. 22.7 Conclusions and Outlook. 23 Porous Polymer Membranes by Manufacturing Technologies other than Phase Separation of Polymer Solutions (Mathias Ulbricht and Heru Susanto). 23.1 Introduction. 23.2 Technologies Based on Extrusion of Polymer Films. 23.3 Electrospinning of Porous Polymer Membranes. 23.4 In Situ Polymerisation of Porous Membranes. 23.5 Surface and Pore Functionalised Membranes. 23.6 Overview on Technical Porous Polymeric Membranes. 23.7 Applications in Membrane Reactor Processes. 23.8 Conclusions and Outlook. 24 Palladium-Loaded Polymeric Membranes for Hydrogenation in Catalytic Membrane Reactors (V.V. Volkov, I.V. Petrova, V.I. Lebedeva, V.I. Roldughin and G.F. Tereshchenko). 24.1 Introduction. 24.2 Synthesis and Hydrogenation Studies. 24.3 Characterisation of Palladium Nanoparticles in Catalytic Membranes. 24.4 Kinetic Studies. 24.5 Conclusions. 25 Membrane Prepared via Plasma Modification (Marek Bryjak and Irena Gancarz). 25.1 Introduction. 25.2 Membrane Treatment with Microwave Plasma. 25.3 Modes of Plasma Use. 25.4 Plasma of Nonpolymerisable Gas. 25.5 Plasma of Polymerisable Species. 25.6 Plasma-Induced Grafting. 26 Enzyme-Immobilised Polymer Membranes for Chemical Reactions (Tadashi Uragami). 26.1 Introduction. 26.2 Brief Review of the Preparation Method of Enzyme-Immobilised Polymer Membranes. 26.3 Preparation of Enzyme-Immobilised Polymer Membranes. 26.4 Applications of Enzyme-Immobilised Polymer Membranes as Membrane Reactors. 26.5 Final Remarks and Conclusions. Final Remarks (Angelo Basile and Fausto Gallucci). 1 Introduction. 2 Membranes for Membrane Reactors. 2.1 Inorganic Membranes. 2.2 Organic Membranes. 3 Epilogue. References. Index.

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Book SynopsisSteroid dimers are an important group of compounds produced by various marine organisms, and also synthesized in the laboratories. This group of compounds possesses various pharmacological and biological properties, and can also be used to create molecular umbrellas for drug delivery. Steroid Dimers: Chemistry and Applications in Drug Design and Delivery provides an up-to-date overview on the chemistry and applications of steroid dimers of natural and synthetic origins. The book includes easy-to-follow synthetic protocols for various classes of important dimeric steroids, source details, valuable spectroscopic data and depiction of unique structural features of natural steroidal dimers, and the Structure-Activity-Relationships (SARs) of some pharmacologically active dimeric steroids. Topics covered include: introduction to steroid dimers synthesis and chemistry of noncyclic and cyclic steroid dimers naturally occurring steroid dimers cepTable of ContentsPreface ix List of Abbreviations xi 1 Introduction 1 1.1 Steroids and Steroid Dimers 1 1.2 General Physical and Spectroscopic Properties of Steroid Dimers 2 1.3 Chromatographic Behaviour of Steroid Dimers 5 1.4 Applications of Steroid Dimers 6 References 6 2 Synthesis of Acyclic Steroid Dimers 7 2.1 Dimers via Ring A–Ring A Connection 7 2.1.1 Direct Connection 7 2.1.2 Through Spacer Groups 21 2.2 Dimers via Ring B–Ring B Connection 68 2.2.1 Direct Connection 68 2.2.2 Through Spacer Groups 74 2.3 Dimers via Ring C–Ring C Connection 84 2.3.1 Through Spacer Groups 84 2.4 Dimers via Ring D–Ring D Connection 87 2.4.1 Direct Connection 87 2.4.2 Through Spacer Groups 89 2.4.3 Through Side Chain and Spacer Groups 100 2.5 Dimers via Ring A–Ring D Connection 151 2.5.1 Direct Connection 151 2.6 Dimers via Connection of C-19 169 2.7 Molecular Umbrellas 170 2.8 Miscellaneous 174 References 182 3 Synthesis of Cyclic Steroid Dimers 187 3.1 With Spacer Groups: Cholaphanes 187 3.2 Without Spacer Groups: Cyclocholates 232 References 238 4 Naturally Occurring Steroid Dimers 241 4.1 Cephalostatins 242 4.2 Crellastatins 254 4.3 Ritterazines 262 4.4 Others 277 References 284 5 Synthesis of Cephalostatin and Ritterazine Analogues 287 5.1 Introduction 287 5.2 Synthesis of Cephalostatin and Ritterazine Analogues 288 5.3 Total Synthesis of Naturally Occurring Cephalostatin 1 371 References 376 6 Applications of Steroid Dimers 379 6.1 Application of Steroid Dimers as ‘Molecular Umbrellas’: Drug Delivery 379 6.2 Biological and Pharmacological Functions of Steroid Dimers: Drug Discovery and Design 382 6.2.1 Antimalarial Activity 383 6.2.2 Cytotoxicity and Anticancer Potential 386 6.2.3 Effect on Micellar Concentrations of Bile Salts and Serum Cholesterol Level 401 6.2.4 Effect on Bilayer Lipid Membranes 402 6.2.5 Supramolecular Transmembrane Ion Channels, and Artificial Receptors and Ionophores 402 6.2.6 Other Properties 404 References 405 Index 409

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Book SynopsisThe design of chemical reactors and their safety are as critical to the success of a chemical process as the actual chemistry taking place within the reactor. This book provides a comprehensive overview of the practical aspects of multiphase reactor design and operation with an emphasis on safety and clean technology. It considers not only standard operation conditions, but also the problems of runaway reaction conditions and protection against ensuing over-pressure. Hydrodynamics of Multiphase Reactors addresses both practical and theoretical aspects of this topic. Initial chapters discuss various different types of gas/liquid reactors from a practical viewpoint, and later chapters focus on the modelling of multiphase systems and computational methods for reactor design and problem solving. The material is written by experts in their specific fields and will include chapters on the following topics: Multiphase flow, Bubble columns, Sparged stirred vessels, Macroscale modelTable of ContentsList of Figures xi List of Tables xix Preface xxi Nomenclature xxiii 1. Introduction 1 Part One 2. Bubble Columns 5 2.1 Introduction 6 2.2 Types of Bubble Columns 6 2.3 Introduction of Gas 7 2.3.1 Methodology of Gas Injection 8 2.3.2 Bubble Formation and Size Change 11 2.3.3 Bubble Movement 16 2.3.3.1 Bubble Shape 16 2.3.3.2 Bubble Motion 17 2.3.3.3 Bubble Velocity 17 2.3.3.4 Effect of Multiple Bubbles 21 2.3.4 Void Fraction Prediction 22 2.3.5 Detailed Behaviour of the Flow 33 2.3.6 Gas-Liquid Mass Transfer 37 2.3.7 Design of Gas Introduction Arrangement 41 2.3.8 Worked Example 42 2.4 Disengagement of Liquid from Gas 43 2.4.1 Mechanisms of Drop Formation 43 2.4.2 Drop Capture 44 2.4.3 Wave Plate Mist Eliminators 47 2.4.4 Mesh Mist Eliminators 51 Questions 54 References 56 3. Sparged Stirred Vessels 61 3.1 Introduction 62 3.2 Flow Regimes 63 3.3 Variations 65 3.4 Spargers 65 3.5 Impellers 67 3.5.1 Disc Turbines 67 3.5.2 Pitched Blade Turbines 69 3.5.3 Hydrofoil Impellers 69 3.5.4 Multiple Impellers 72 3.6 Baffles 72 3.7 Power Requirements 73 3.7.1 Single Impellers 73 3.7.2 Multiple Impellers 75 3.7.3 Single-Phase Power 76 3.8 Gas Fraction 77 3.9 Mass Transfer 79 3.9.1 Bubble Size 79 3.9.2 Interfacial Area 80 3.9.3 Mass Transfer 81 3.10 Mixing Times 84 Questions 85 References 87 4. Thin Film Reactors 91 4.1 Introduction 91 4.2 Falling Film Reactors 92 4.2.1 Film Thickness 96 4.2.2 Interfacial Waves 99 4.2.3 Heat and Mass Transfer 102 4.3 Rotating Disc Reactors 105 4.3.1 Film Thickness 105 4.3.2 Interfacial Waves 107 4.3.3 Mass Transfer 108 4.4 Two-Phase Tubular Reactors 109 4.5 Monolith Reactors 113 4.5.1 Micro-Channels 115 4.5.2 Flow Phenomena in Micro-Channels 115 4.5.3 Numerical Modelling 117 Questions 119 References 120 5. Macroscale Modelling 125 5.1 Introduction 126 5.2 Eulerian Multiphase Flow Model 128 5.2.1 Definition 128 5.2.2 Transport Equations 128 5.2.2.1 Continuity Equation 129 5.2.2.2 Momentum Equation 129 5.2.2.3 Energy Equation 130 5.2.3 Interfacial Forces 130 5.2.3.1 Drag Force 130 5.2.3.2 Lift Force 132 5.2.3.3 Virtual Mass Force 132 5.2.3.4 Turbulent Drag Force 133 5.2.3.5 Basset Force 133 5.2.3.6 Wall Lubrication Force 133 5.2.4 Turbulence Models 134 5.2.5 Case Study – Cylindrical Bubble Column 135 5.2.6 Homogenous and Mixture Modelling 135 5.2.6.1 General Formulation 136 5.2.6.2 Mixture Model 137 5.3 Poly-Dispersed Flows 139 5.3.1 Methods of Moments 139 5.3.1.1 Breakup Model 140 5.3.1.2 Coalescence Model 141 5.3.2 Case Study – Hibiki’s Bubble Column 142 5.3.2.1 Numerical Solution Method 142 5.3.2.2 Results and Discussion 142 5.3.2.3 Summary of Case Study 148 5.4 Gassed Stirred Vessels 149 5.4.1 Impeller Model 149 5.4.2 Multiple Reference Frame 150 5.4.3 Multiple Impellers 150 5.5 Summary 154 Questions 155 References 156 6. Mesoscale Modelling Using the Lattice Boltzmann Method 159 6.1 Introduction 159 6.2 Lattice Boltzmann Method and the Advantages 161 6.3 Numerical Simulation of Single-Phase Flow and Heat Transfer 163 6.3.1 LBM Model 164 6.3.2 Treatment for a Curved Boundary 166 6.3.3 Numerical Simulation and Results 167 6.4 Numerical Simulation of Two-Phase Flow 169 6.4.1 Two-Phase Lattice Boltzmann Model 169 6.4.2 Vortices Merging in a Two-Phase Spatially Growing Mixing Layer 175 6.4.3 Viscous Fingering Phenomena of Immiscible Two-Fluid Displacement 176 6.4.4 Bubbles/Drops Flow Behaviour 178 6.4.4.1 LBM Method 178 6.4.4.2 Correction of Pressure 181 6.4.4.3 Boundary Treatment 181 6.4.4.4 Results of Two Rising Bubbles Coalescence 183 6.4.4.5 Results of Droplet Spreading on Partial Wetting Surface 185 References 187 Part Two 7. Upset Conditions 193 7.1 Introduction 193 7.2 Active Relief Methods 194 7.3 Passive Relief Methods 195 References 199 8. Behaviour of Vessel Contents and Outflow Calculations 201 8.1 Introduction 201 8.1.1 Physics of Venting Processes 201 8.1.2 Typical Reactions 202 8.1.3 Trends and Observations 203 8.1.4 Summary of Observations and Measurements of the Level Swell Process 210 8.2 Modelling of the Level Swell Process 212 8.3 Vent Sizing and Vent Performance Calculations 216 8.4 Computer Codes for Level Swell and Venting Calculations 220 8.5 Obtaining Necessary Data 222 8.6 Performance of Models and Codes 226 Appendix 8.A 228 Appendix 8.B 230 Questions 233 References 235 9. Choked Flow 237 9.1 Introduction 237 9.2 Single-Phase Flow 239 9.3 Two-Phase Flow 241 9.4 Effect of Vent Pipework 250 Questions 255 References 256 Part Three 10. Measurement Techniques 259 10.1 Bubble Columns 260 10.1.1 Gas Hold-Up 260 10.1.2 Local Probes: Conductance or Refraction Index 261 10.1.2.1 Gas Fraction 261 10.1.2.2 Bubble Size and Velocity 263 10.1.3 Wire Mesh Sensors 264 10.1.4 Photographic Techniques 266 10.1.5 Laser Doppler Anemometry (LDA) 267 10.1.6 Particle Image Velocimetry (PIV) 268 10.1.7 Electrical Tomography Methods (ECT and ERT) 269 10.1.8 c and X-Ray Tomography 273 10.1.9 CARPT and PEPT 277 10.1.10 Acoustic Methods 279 10.1.11 Mass Transfer Coefficient 281 10.2 Sparged Stirred Tanks 283 10.2.1 Power Draw 283 10.2.1.1 Strain Gauges 284 10.2.1.2 Measurement of Motor Power 285 10.2.1.3 Modified Rheometer Method 285 10.2.2 Velocity Field 285 10.2.3 Void Fraction 286 10.2.4 Mixing Time 286 10.2.5 Mass Transfer Coefficient 288 10.3 Falling Film Reactors 290 10.3.1 Film Thickness 290 10.3.2 Heat and Mass Transfer 296 Questions 300 References 302 Index 307

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Book SynopsisThis book will be mainly focussed on the properties and uses of dendrimers and dendrons. The aim of this book is to be the reference book about dendrimers applications. It will not describe all details, but it will give the reader a unique overview of what has currently been done with dendrimers, with numerous references and illustrations. It will be divided in four main parts: Part 1) Generalities, syntheses, characterizations and properties; Part 2) Applications in catalysis; Part 3) Applications for the elaboration or modification of materials; and Part 4) Applications in biology/medicine. The role of the nanometric size and the multiple functions of dendrimers on the properties will be emphasized.Trade Review “The book is of high quality and recommended reading for anyone working with dendrimers or wanting to have a good reference book; rich in information, clearly organized and thoroughly referenced with topical primary publications.” (Angewandte Chemie, 2012) Table of ContentsPreface xv Part 1 Generalities, Syntheses, Characterizations, and Physicochemical Properties 1 1 Syntheses of Dendrimers and Dendrons 3 Anne-Marie Caminade 1.1 Introduction: What Are Dendrimers and Dendrons? 3 1.2 Syntheses of Poly(propyleneimine) Dendrimers (PPI) 5 1.3 Synthesis of Poly(amidoamine) Dendrimers (PAMAM) 5 1.4 Syntheses of Poly(ether) Dendrimers 7 1.5 Syntheses of Poly(ester) Dendrimers 10 1.6 Synthesis of Poly(lysine) Dendrimers 14 1.7 Syntheses of Silicon-Containing Dendrimers 15 1.8 Syntheses of Phosphorus-Containing Dendrimers 16 1.9 Syntheses of Carbon-Based Dendrimers 17 1.10 Syntheses of Dendrimers Constituted of Nitrogen Heterocycles 19 1.11 Syntheses by Self-Assembly 21 1.12 Accelerated Syntheses 26 1.13 Conclusion 30 References 30 2 Methods of Characterization of Dendrimers 35 Anne-Marie Caminade 2.1 Introduction 35 2.2 Spectroscopy and Spectrometry 36 2.2.1 Nuclear Magnetic Resonance (NMR) 36 2.2.2 Mass Spectrometry 40 2.2.3 X-ray Diffraction 41 2.2.4 Infrared (IR) and Raman Spectroscopy 42 2.2.5 Ultraviolet–Visible (UV–vis) Spectroscopy 43 2.2.6 Fluorescence 44 2.2.7 Chirality, Optical Rotation, and Circular Dichroism (CD) 45 2.2.8 Electron Paramagnetic Resonance (EPR) 45 2.2.9 Electrochemistry 46 2.2.10 Magnetometry 46 2.2.11 Mössbauer Spectroscopy 46 2.2.12 X-ray Spectroscopies 47 2.3 Scattering Techniques 47 2.3.1 Laser Light Scattering (LLS) 47 2.3.2 Small-Angle Neutron Scattering (SANS) 47 2.3.3 Small-Angle X-ray Scattering (SAXS) and Wide-Angle X-ray Scattering (WAXS) 48 2.4 Microscopy 48 2.4.1 Transmission Electron Microscopy (TEM) 49 2.4.2 Atomic Force Microscopy (AFM) 49 2.4.3 Polarizing Optical Microscopy (POM) 50 2.5 Rheology and Physical Characterizations 50 2.5.1 Intrinsic Viscosity 50 2.5.2 Differential Scanning Calorimetry (DSC) 50 2.5.3 Dielectric Spectroscopy (DS) 51 2.5.4 Dipole Moments 51 2.6 Separation Techniques 52 2.6.1 Size Exclusion Chromatography 52 2.6.2 Electrophoresis 53 2.7 Conclusion 53 References 54 3 Luminescent Dendrimers 67 Anne-Marie Caminade 3.1 Introduction 67 3.2 Dendrimers with Fluorescent Terminal Groups 68 3.2.1 Fully Substituted Dendrimers 68 3.2.2 Partially Substituted Dendrimers 69 3.3 Luminescent Group at the Core of Dendrimers and Energy/Light-Harvesting Properties 74 3.3.1 Organic Fluorophores as Cores 74 3.3.2 Porphyrins and Phthalocyanines as Cores 77 3.3.3 Metallic Cores 78 3.4 Fluorescent Groups inside the Structure of Dendrimers 79 3.5 Intrinsically Fluorescent Dendrimers 81 3.5.1 Fluorescent Groups throughout the Dendrimeric Structure 81 3.5.2 Fluorescence of Dendrimers without Known Fluorophores 86 3.6 Two-Photon-Excited Fluorescence of Dendrimers 86 3.7 Conclusion 89 References 90 4 Stimuli-Responsive Dendrimers 99 Anne-Marie Caminade 4.1 Introduction 99 4.2 Photoresponsive Dendrimeric Structures 100 4.2.1 Azobenzene-Containing Dendrimers and Dendrons 101 4.2.2 Other Types of Photoresponsive Dendrimers 108 4.3 Thermoresponsive Dendrimeric Structures 110 4.3.1 Thermoresponsive Properties of Dendrimers 110 4.3.2 Thermoresponsive Properties of Dendrons and Dendronized Polymers 112 4.4 Dendrimers Responsive to Solution Media Changes 114 4.4.1 pH-Responsive Dendrimers 114 4.4.2 Dendrimers Disassembly 115 4.5 Conclusion 117 References 118 5 Liquid Crystalline Dendrimers 125 Anne-Marie Caminade 5.1 Introduction 125 5.2 Mesogenic Groups as Terminal Functions of Dendrons 126 5.3 Mesogenic Groups as Terminal Functions of Dendrimers 131 5.4 Mesogenic Groups as Branches of Dendrimers 134 5.5 Conclusion 135 References 136 6 Dendrimers and Nanoparticles 141 Cédric-Olivier Turrin and Anne-Marie Caminade 6.1 Introduction 141 6.2 Dendrimers or Dendrons for Coating Nanoparticles 142 6.2.1 Dendronization of Nanoparticles by Ligand Exchange 142 6.2.2 Direct Synthesis of Dendronized Nanoparticles 147 6.2.3 Dendrimer Coated Nanoparticles 149 6.2.4 Nanocomposites with Interdendrimer Nanoparticles 151 6.3 Dendrimers as Templates for the Synthesis of Dendrimer-Encapsulated Nanoparticles (DENs) 152 6.3.1 Catalysis with Dendrimer-Encapsulated Nanoparticles 153 6.3.2 Other Uses of Dendrimer-Encapsulated Nanoparticles 154 6.4 Conclusion and Perspectives 154 References 155 Part 2 Applications in Catalysis 163 7 Terminal Groups of Dendrimers as Catalysts for Homogeneous Catalysis 165 Armelle Ouali and Anne-Marie Caminade 7.1 General Introduction 165 7.1.1 The “Dendrimer Effect” 165 7.1.2 Recycling the Catalysts 166 7.2 Catalytic Organometallic Sites as Catalysts for Homogeneous Catalysis 167 7.2.1 Formation of C–X Bonds (X = C, N, O) 167 7.2.2 Addition Reactions on a C=X Double Bond (X = C, O) 175 7.2.3 Oxidation Reactions 177 7.3 Organocatalysis with Dendrimers 178 7.4 Conclusion 178 References 179 8 Catalytic Sites inside the Dendrimeric Structure for Homogeneous Catalysis 183 Armelle Ouali and Anne-Marie Caminade 8.1 Introduction 183 8.2 Catalytic Sites as the Core of Dendrimers 184 8.2.1 Dendrimers Bearing a Transition-Metal-Based Complex at the Core 184 8.2.2 Dendrimers Bearing an Organocatalyst at the Core 188 8.3 Catalytic Sites inside the Branches of Dendrimers 191 8.3.1 Formation of C–X Bonds (X = C, N, O) 191 8.3.2 Addition Reactions on a C=C Double Bond: Olefi n Hydrogenation 192 8.4 Conclusion 192 References 193 9 Dendrimers as Homogeneous Enantioselective Catalysts 197 Armelle Ouali and Anne-Marie Caminade 9.1 Introduction 197 9.2 Catalytic Organometallic Sites as Catalysts for Homogeneous Catalysis 198 9.2.1 Formation of C–X Bonds (X = C, N, O) 198 9.2.2 Addition Reactions on a C=X Double Bond (X = C, O) 204 9.3 Organocatalysis with Dendrimers 209 9.3.1 Aldolizations 209 9.3.2 Aza–Morita–Baylis–Hillmann Reactions 209 9.3.3 Transaminations 210 9.4 Conclusion 210 References 210 10 Catalysis with Dendrimers in Particular Media 215 Régis Laurent and Anne-Marie Caminade 10.1 Introduction 215 10.2 Two-Phase (Liquid–Liquid) Media 216 10.3 Catalysis in Ionic Liquids 219 10.4 Catalysis in Supercritical Media 220 10.5 Catalysis in Aqueous Media 221 10.6 Conclusion 234 References 234 11 Heterogeneous Catalysis with Dendrimers 239 Régis Laurent and Anne-Marie Caminade 11.1 Introduction 239 11.2 Catalysis with Dendrons Synthesized from a Solid Material 240 11.2.1 Silica as an Inorganic Support 240 11.2.2 Polymers and Resins as Organic Supports 248 11.3 Catalysis with Dendrons or Dendrimers Grafted on to a Solid Surface 254 11.4 Catalysis with Insoluble Dendrimers 257 11.5 Conclusion 260 References 261 Part 3 Applications for the Elaboration or Modification of Materials 267 12 Dendrimers inside Materials 269 Régis Laurent and Anne-Marie Caminade 12.1 Introduction 269 12.2 Dendrimers for the Elaboration of Gels 270 12.2.1 Dendrimers for the Elaboration of Supramolecular Hygrogels 270 12.2.2 Dendrimers for the Elaboration of Polymer-Type Hygrogels 273 12.2.3 Dendrimers for the Elaboration of Organogels 276 12.3 Dendrimers inside Silica Gels 280 12.4 Dendrimers inside Other Types of Materials 285 12.5 Dendrimers for the Elaboration of OLEDs 288 12.5.1 Fluorescent Dendrimers for the Elaboration of OLEDs 290 12.5.2 Phosphorescent Dendrimers for the Elaboration of OLEDs 295 12.6 Conclusion 298 References 299 13 Self-Assembly of Dendrimers in Layers 313 Béatrice Delavaux-Nicot and Anne-Marie Caminade 13.1 Introduction 313 13.2 Langmuir–Blodgett Films of Dendrons and Dendrimers 314 13.2.1 Poly(benzyl ether) Derivatives 316 13.2.2. Poly(amidoamine) and Poly(propyleneimine) Derivatives 319 13.2.3 Azobenzene Derivatives 320 13.2.4 Poly(carbosilane) Dendrimer Derivatives 321 13.2.5 Fullerene C60 Derivatives 322 13.2.6 Other Examples 325 13.3 Assemblies of Dendrons and Dendrimers on Solid Surfaces 326 13.3.1 Assembly of Dendrons and Dendrimers on Gold Surfaces 327 13.3.2 Assembly of Dendrons and Dendrimers on Silicon Substrates or Related Substrates 330 13.4 Several Routes for the Formation of Dendron or Dendrimer Multilayers 334 13.5 Nanoimprinting with Dendrons and Dendrimers on Solid Surfaces 342 13.5.1 Dendrimer-Based Self-Assembled Monolayers as Resists for Scanning Probe Lithography 342 13.5.2 Microprinting, Transfer Printing, and Dip-Pen Nanolithography with Dendrimers 344 13.6 Conclusion 350 References 351 14 Dendrimers as Chemical Sensors 361 Anne-Marie Caminade 14.1 Introduction 361 14.2 Dendrimers as Chemical Sensors in Solution 362 14.2.1 Porphyrins and Other Macrocyclic Derivatives as the Core or Branches of Dendrimeric Sensors 362 14.2.2 Terminal Groups of Dendrimers as Sensors in Solution 363 14.3 Dendrimers as Electrochemical Sensors 365 14.4 Dendrimers on Modifi ed Surfaces as Chemical Sensors 367 14.4.1 Dendrimers on Surfaces at the Interface with a Solution 367 14.4.2 Dendrimers on Surfaces at the Interface with a Vapor 368 14.5 Conclusion 370 References 370 15 Dendrimers as Biological Sensors 375 Anne-Marie Caminade 15.1 Introduction 375 15.2 Dendrimers as Sensors in Solutions of Biological Media 375 15.3 Detection by Electrochemical Methods 378 15.4 Dendrimers or Dendrons for DNA Microarrays 380 15.5 Dendrimers for Other Types of Biomicroarrays 383 15.6 Dendrimers on Other Types of Support 384 15.7 Dendrimers as Multiply Labeled Entities Connected to the Target 385 15.8 Conclusion 386 References 387 Part 4 Applications in Biology/Medicine 393 16 Dendrimers for Imaging 395 Cédric-Olivier Turrin and Anne-Marie Caminade 16.1 Introduction 395 16.2 Magnetic Resonance Imaging with Dendrimers 395 16.2.1 Paramagnetic Dendrimer-Based Contrast Agents 398 16.2.2 PARACEST Dendrimer-Based Contrast Agents 402 16.2.3 Superparamagnetic Dendrimer-Based Contrast Agents 402 16.2.4 Dendrimer-Based 129Xe HYPER-CEST MRI Contrast Agents 403 16.2.5 19F Dendrimer-Based MRI Contrast Agents 403 16.3 Other Types of Imaging with Dendrimers 403 16.3.1 Dendrimers for Optical Imaging 403 16.3.2 Dendrimers for Nuclear Medicine (NM) Imaging and Computed Tomography X-Ray Imaging (CT) 405 16.4 Conclusion and Perspectives 407 References 407 17 Dendrimers as Transfection Agents 413 Cédric-Olivier Turrin and Anne-Marie Caminade 17.1 Introduction 413 17.2 Gene Transfection with PAMAM Dendrimers 415 17.2.1 Pioneering Results 415 17.2.2 Gene Transfection with Surface-Modifi ed PAMAM 416 17.2.3 Gene Transfection with Core-Modifi ed PAMAM 418 17.2.4 Gene Transfection with PAMAM-Functionalized Nanoparticles 419 17.2.5 Gene Transfection with PAMAM-Like Hyperbranched Polymers 420 17.3 Gene Transfection with Other Dendrimers 421 17.3.1 Gene Transfection with PPI Dendrimers 421 17.3.2 Gene Transfection with Peptide-Based Dendrimers 422 17.3.3 Gene Transfection with Phosphorus-Based Dendrimers 423 17.3.4 Gene Transfection with Silane-Based Dendrimers 424 17.4 Conclusion and Perspective 426 References 426 18 Dendrimer Conjugates for Drug Delivery 437 Cédric-Olivier Turrin and Anne-Marie Caminade 18.1 Introduction 437 18.2 Improving Bioavailability with Dendrimers 438 18.3 Passive Targeting in Tumors with Dendrimer–Drug Conjugates 440 18.3.1 Dendrimer–Drug Bioconjugates and the EPR Effect 440 18.3.2 PEGylated Dendrimeric Scaffolds 442 18.4 Active Targeting with Site-Specifi c Dendrimer–Drug Conjugates 446 18.4.1 Addressing with Folic Acid (FA) 446 18.4.2 Addressing with Tumor-Homing Peptides 448 18.4.3 Addressing with Monoclonal Antibodies 449 18.5 Dendrimers for Photodynamic Therapy (PDT) 449 18.6 Dendrimers for Boron Neutron Capture Therapy (BNCT) 451 18.7 Conclusion and Perspectives 452 References 453 19 Encapsulation of Drugs inside Dendrimers 463 Cédric-Olivier Turrin and Anne-Marie Caminade 19.1 Introduction 463 19.2 From Dendritic Boxes to Dendrimer-Based Formulations 464 19.3 Improving Bioavailability with Dendrimers? 464 19.4 Toxicological Issues 465 19.5 Dendrimer-Based Formulations for Drug Delivery 466 19.5.1 Nontargeted Formulations 466 19.5.2 Supramolecular Assemblies Involving Surface Ionic Interactions 473 19.5.3 Targeted Formulations 475 19.6 Conclusion and Perspectives 477 References 477 20 Unexpected Biological Applications of Dendrimers and Specifi c Multivalency Activities 485 Cédric-Olivier Turrin and Anne-Marie Caminade 20.1 Introduction 485 20.2 Dendrimers and Multivalency 486 20.2.1 Multivalent Effects and Dendrimeric Effects 486 20.2.2 Glycodendrimers 487 20.3 Antimicrobial Dendrimers 488 20.3.1 Polycationic Dendrimers 489 20.3.2 Polyanionic Dendrimers 491 20.4 From Immunomodulation to Regenerative Medicine 494 20.4.1 Immunomodulation and Anti-Inflammation 494 20.4.2 Dendrimers and Regenerative Medicine 498 20.5 Conclusion and Perspectives 501 References 502 21 General Conclusions and Perspectives 511 Anne-Marie Caminade Index 515

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Book SynopsisThe past 15 years have seen tremendous progress in manganese chemistry, with the low cost of this metal making it an attractive choice as a functional group in organic syntheses. Surveying key compounds and reaction intermediates used in organic syntheses, this is the first volume in the Patai Series to focus on manganese in organic and organometallic chemistry. With contributions by leading experts, the book delivers the usual high quality of the Patai series. It also emphasizes novel applications in organic synthesis as well as technological trends in industrial, biomedical, and materials science.Table of Contents1 Structure and bonding of simple manganese-containing compounds 1Minh Tho Nguyen, Devashis Majumdar, Jerzy Leszczynski and Szczepan Roszak 2 Structural organomanganese chemistry 43Ryan M. Meier and Timothy P. Hanusa 3 Energetics of organomanganese compounds 171Joel F. Liebman and Suzanne W. Slayden 4 Mass spectrometry and gas-phase ion chemistry of organomanganese complexes 223Sergiu P. Palii and Dmitri V. Zagorevskii 5 Manganese in biological systems: Transport and function 289Eitan Salomon, Nir Keren, Margarita Kanteev and Noam Adir 6 Preparation and reactivity of organomanganese compounds 305Gérard Cahiez and Olivier Gager 7 Structures and reaction mechanisms of manganese oxidants 419Donald G. Lee 8 Cationic(η6-arene)- and neutral (η5-cyclohexadienyl)-tricarbonylmanganese complexes: Synthesis and reactivity 489Françoise Rose-Munch, Eric Rose and Antoine Eloi 9 Organomanganese-mediated radical reactions 559Gregory K. Friestad 10 The chemistry of organomanganese ate complexes 585Hideki Yorimitsu and Koichiro Oshima 11 Catalytic enantioselective reactions using organomanganese compounds 623Nicka Chinkov 12 The chemistry of manganese enolates 707José M. Concellón, Humberto Rodríguez-Solla and Vicente del Amo 13 s-Block-metal-mediated manganation reactions 721Richard A. Layfield Author index 739 Subject index 799

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Book SynopsisThe origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; tTrade Review“Summing Up: Highly recommended. Upper-division undergraduates through professionals.” (Choice, 1 September 2013)Table of ContentsPreface vii Contributors ix 1 Introduction of Probability Concepts in Physics—The Path to Statistical Mechanics 1 N. Sukumar 2 Does God Play Dice? 15 N. Sukumar 3 The Electron Density 41 N. Sukumar and Sunanda Sukumar 4 Atoms in Molecules 67 N. Sukumar 5 Density Functional Approach to the Electronic Structure of Matter 107 N. Sukumar 6 Density-Functional Approximations for Exchange and Correlation 125 Viktor N. Staroverov 7 An Understanding of the Origin of Chemical Reactivity from a Conceptual DFT Approach 157 Arindam Chakraborty, Soma Duley, Santanab Giri, and Pratim Kumar Chattaraj 8 Electron Density and Molecular Similarity 203 N. Sukumar 9 Electrostatic Potentials and Local Ionization Energies in Nanomaterial Applications 233 Peter Politzer, Felipe A. Bulat, James Burgess, Jeffrey W. Baldwin, and Jane S. Murray 10 Probing Electron Dynamics with the Laplacian of the Momentum Density 257 Preston J. MacDougall and M. Creon Levit 11 Applications of Modern Density Functional Theory to Surfaces and Interfaces 271 G. Pilania, H. Zhu, and R. Ramprasad Index 313

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Book SynopsisCopper in organic synthesis has seen a tremendous development over the past ten years. This text represents the most comprehensive survey on the use of Copper and Cuprates in organic synthesis. The first time that the Patai Series touches on Copper compounds, it contains contributions by leading experts, and delivers the quality expected from the Patai Series.Table of Contents1. Theory of organocopper-mediated reactions (Eiichi Nakamura and Naohiko Yoshikai). 2. Structural organocopper chemistry (Gerard van Koten and Johann T. B. H. Jastrzebski). 3. Thermochemistry of organocopper compounds (Joel F. Liebman and Suzanne W. Slayden). 4. NMR spectra of organocopper compounds (Tobias Gärtner and Ruth M. Gschwind). 5. Photochemical transformations involving copper porphyrins and phthalocyanines (Natalia N. Sergeeva and Mathias O. Senge). 6. Electrochemistry of organocopper compounds (Jan S. Jaworski). 7. Gas-phase chemistry of organocopper compounds (Al Mokhtar Lamsabhi, Manuel Yáñez, Jean-Yves Salpin and Jeanine Tortajada). 8. Biochemistry of organocopper compounds (Martha E. Sosa-Torres, Juan Pablo Saucedo-Vázquez, Saul Gómez-Manzo and Peter M. H. Kroneck). 9. N -Functionalized organocuprates (R. Karl Dieter and Rhett T. Watson). 10. Transmetalation reactions producing organocopper compounds (Christopher J. Rosenker and Peter Wipf). 11. Carbocupration of alkynes (Fabrice Chemla and Franck Ferreira). 12. Oxidation of organocopper compounds (Sarah J. Aves and David R. Spring). 13. Copper-mediated asymmetric allylic alkylations (Claude Spino). 14. Copper-catalyzed enantioselective conjugate addition (Damien Polet and Alexandre Alexakis). 15. Copper(I) hydride reagents and catalysts (Olivier Riant). 16. Silyl and stannyl derivatives of organocopper compounds (Francisco J. Pulido and Asunción Barbero). 17. Copper-mediated and copper-catalyzed addition and substitution reactions of extended multiple bond systems (Norbert Krause and Özge Aksin-Artok). 18. Copper-mediated cross-coupling reactions (Liza Penn and Dmitri Gelman). 19. Fluorinated organocopper reagents (Charles R. Davis and Donald J. Burton). Author index. Subject index.

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Book SynopsisMaterials Science of Membranes for Gas and Vapor Separation provides readers with a good overall perspective of new theoretical results that can be applied to advanced materials, as well as the separation of polymers.Table of ContentsContributors. Preface. 1. Transport of Gases and Vapors in Glassy and Rubbery Polymers (Scott Matteucci, Yuri Yampolskii, Benny D. Freeman and Ingo Pinnau). 2. Principles of Molecular Simulation of Gas Transport in Polymers (Doros N. Theodorou). 3. Molecular Simulation of Gas and Vapor Transport in Highly Permeable Polymers (Joel R. Fried). 4. Predicting Gas Solubility in Membranes through Non-Equilibrium Thermodynamics for Glassy Polymers (Ferruccio Doghieri, Massimiliano Quinzi, David G. Rethwisch and Giulio C. Sarti). 5. The Solution–Diffusion Model: A Unified Approach to Membrane Permeation (Johannes G. (Hans) Wijmans and Richard W. Baker ). 6. Positron Annihilation Lifetime Spectroscopy and Other Methods for Free Volume Evaluation in Polymers (Yuri Yampolskii and Victor Shantarovich). 7. Prediction of Gas Permeation Parameters of Polymers (Alexander Alentiev and Yuri Yampolskii ). 8. Synthesis and Permeation Properties of Substituted Polyacetylenes for Gas Separation and Pervaporation (Toshio Masuda and Kazukiyo Nagai). 9. Gas and Vapor Transport Properties of Perfluoropolymers (Tim C. Merkel, Ingo Pinnau, Rajeev Prabhakar and Benny D. Freeman). 10. Structure and Transport Properties of Polyimides as Materials for Gas and Vapor Membrane Separation (Kazuhiro Tanaka and Ken-Ichi Okamoto). 11. The Impact of Physical Aging of Amorphous Glassy Polymers on Gas Separation Membranes (Peter H. Pfromm). 12. Zeolite Membranes for Gas and Liquid Separations (George R. Gavalas). 13. Gas and Vapor Separation Membranes Based on Carbon Membranes (Hidetoshi Kita). 14. Polymer Membranes for Separation of Organic Liquid Mixtures (Tadashi Uragami ). 15. Zeolite Membranes for Pervaporation and Vapor Permeation (Hidetoshi Kita). 16. Solid-State Facilitated Transport Membranes for Separation of Olefins/Paraffins and Oxygen/Nitrogen ( Yong Soo Kang, Jong Hak Kim, Jongok Won and Hoon Sik Kim ). 17. Review of Facilitated Transport Membranes (Richard D. Noble and Carl A. Koval ). Index.

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