{"product_id":"conformational-analysis-of-polymers-9781119716358","title":"Conformational Analysis of Polymers","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cp\u003e\u003cb\u003eConformational Analysis of Polymers\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eComprehensive resource focusing on theoretical methods and experimental techniques to analyze physical polymer chemistry\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eConnecting varied issues to demonstrate the impact on areas like biodegradability, environmental friendliness, structure-property relationship, and molecular design, \u003ci\u003eConformational Analysis of Polymers \u003c\/i\u003eintroduces theoretical methods and experimental techniques to analyze physical polymer chemistry.\u003c\/p\u003e \u003cp\u003eOpening with a description of fundamental concepts and then describing the conformational characteristics of various polymers, including different heteroatoms and chemical species, the text continues onto the applications of density functional theory (DFT) to polymer crystals and structure-property relationships. The book concludes by bringing these issues together to demonstrate their practical impact on different areas of the field.\u003c\/p\u003e \u003cp\u003eVarious methods and techniques, including DFT, stati\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003c\/p\u003e\u003cp\u003ePreface xii\u003c\/p\u003e \u003cp\u003eAcknowledgments xvi\u003c\/p\u003e \u003cp\u003eAbout the Author xvii\u003c\/p\u003e \u003cp\u003eAcronyms xviii\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart I Fundamentals of Polymer Physical Chemistry 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Stereochemistry of Polymers 3\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Configuration 3\u003c\/p\u003e \u003cp\u003e1.2 Connection Type of Monomeric Units 5\u003c\/p\u003e \u003cp\u003e1.3 Nitrogen Inversion 5\u003c\/p\u003e \u003cp\u003e1.4 Conformation 8\u003c\/p\u003e \u003cp\u003e1.5 Secondary Structure 9\u003c\/p\u003e \u003cp\u003e1.6 Double Helix 11\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Models for Polymeric Chains 13\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 Spatial Configuration of Polymeric Chain 13\u003c\/p\u003e \u003cp\u003e2.2 Freely Jointed Chain 13\u003c\/p\u003e \u003cp\u003e2.3 Freely Rotating Chain 15\u003c\/p\u003e \u003cp\u003e2.4 Simple Chain with Rotational Barrier 16\u003c\/p\u003e \u003cp\u003e2.5 Gaussian Chain 17\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Lattice Model 21\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Lattice Model of Small Molecules 21\u003c\/p\u003e \u003cp\u003e3.2 Flory–Huggins Theory 22\u003c\/p\u003e \u003cp\u003e3.2.1 Entropy of Polymeric Chain 22\u003c\/p\u003e \u003cp\u003e3.2.2 Enthalpy of Mixing 25\u003c\/p\u003e \u003cp\u003e3.2.3 Chemical Potential 26\u003c\/p\u003e \u003cp\u003e3.2.4 Excluded-Volume Effect I 28\u003c\/p\u003e \u003cp\u003e3.2.5 Excluded-volume Effect II 32\u003c\/p\u003e \u003cp\u003e3.2.6 Phase Equilibrium 35\u003c\/p\u003e \u003cp\u003e3.3 Intrinsic Viscosity 36\u003c\/p\u003e \u003cp\u003e3.3.1 Stockmayer–Fixman Plot 37\u003c\/p\u003e \u003cp\u003eExercise 38\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Rubber Elasticity 41\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Thermodynamics of Rubber Elasticity 41\u003c\/p\u003e \u003cp\u003e4.2 Adiabatic Stretching: Gough–Joule Effect 45\u003c\/p\u003e \u003cp\u003e4.3 Phenomenological Theory: Affine Model 46\u003c\/p\u003e \u003cp\u003e4.4 Temperature Dependence of Chain Dimension in Rubber 48\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart II Quantum Chemistry 51\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Ab Initio Molecular Orbital Theory 55\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 Schrödinger Equation 55\u003c\/p\u003e \u003cp\u003e5.2 Wave Function 56\u003c\/p\u003e \u003cp\u003e5.3 Basis Set 57\u003c\/p\u003e \u003cp\u003e5.4 Hartree–Fock Method 58\u003c\/p\u003e \u003cp\u003e5.5 Roothaan–Hall Equation 59\u003c\/p\u003e \u003cp\u003e5.6 Electron Correlation 60\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Density Functional Theory 63\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 Exchange and Correlation Functionals 65\u003c\/p\u003e \u003cp\u003e6.2 Dispersion-force Correction 67\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Solvent Effect 69\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Statistical Thermodynamics for Quantum Chemistry 75\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Translational Motion 76\u003c\/p\u003e \u003cp\u003e8.2 Rotational Motion 77\u003c\/p\u003e \u003cp\u003e8.3 Vibrational Motion 78\u003c\/p\u003e \u003cp\u003e8.4 Electronic Excitation 80\u003c\/p\u003e \u003cp\u003e8.5 Thermochemistry 81\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 NMR Parameters 85\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e9.1 Chemical Shift 86\u003c\/p\u003e \u003cp\u003e9.1.1 Example: Determination of Reaction Process from NMR Chemical Shifts 88\u003c\/p\u003e \u003cp\u003e9.2 Indirect Spin–Spin Coupling Constant 92\u003c\/p\u003e \u003cp\u003e9.2.1 Example 1: Calculation of Vicinal Coupling Constants of Cyclic Compound 93\u003c\/p\u003e \u003cp\u003e9.2.2 Example 2: Derivation of Karplus Equation and Its Application 95\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Periodic Quantum Chemistry 99\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e10.1 Direct Lattice and Reciprocal Lattice 99\u003c\/p\u003e \u003cp\u003e10.2 Bloch Function 100\u003c\/p\u003e \u003cp\u003e10.3 One-electron Crystal Orbital 101\u003c\/p\u003e \u003cp\u003e10.4 Structural Optimization 102\u003c\/p\u003e \u003cp\u003e10.5 Crystal Elasticity 104\u003c\/p\u003e \u003cp\u003e10.6 Vibrational Calculation 108\u003c\/p\u003e \u003cp\u003e10.7 Thermal Chemistry 110\u003c\/p\u003e \u003cp\u003e10.8 Cohesive (Interchain Interaction) Energy 112\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart III Statistical Mechanics of Chain Molecules: Rotational Isomeric State Scheme 115\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Conventional RIS Scheme 117\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e11.1 Chain Dimension 121\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Refined RIS Scheme 125\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e12.1 RIS Scheme Including Middle-range Intramolecular Interactions 129\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Inversional–Rotational Isomeric State (IRIS) Scheme 137\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e13.1 Pseudoasymmetry for Polyamines 137\u003c\/p\u003e \u003cp\u003e13.2 Inversional–Rotational Isomerization 137\u003c\/p\u003e \u003cp\u003e13.3 Statistical Weight Matrices of Meso and Racemo di-MEDA 138\u003c\/p\u003e \u003cp\u003e13.4 Statistical Weight Matrices of PEI 139\u003c\/p\u003e \u003cp\u003e13.5 Diad Probability and Bond Conformation 142\u003c\/p\u003e \u003cp\u003e13.6 Characteristic Ratio 144\u003c\/p\u003e \u003cp\u003e13.7 Orientational Correlation Between Bonds 145\u003c\/p\u003e \u003cp\u003e13.8 Solubility of Polyamines 148\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 RIS Scheme Combined with Stochastic Process 151\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e14.1 Polymeric Chains with Internally Rotatable Side Chains 153\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart IV Experimental Methods 161\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Nuclear Magnetic Resonance (NMR) 163\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e15.1 Conformational Analysis of Isotactic Poly(propylene oxide) 163\u003c\/p\u003e \u003cp\u003e15.1.1 \u003csup\u003e1\u003c\/sup\u003e H NMR Vicinal Coupling Constant 164\u003c\/p\u003e \u003cp\u003e15.1.2 Ab initio MO Calculation 168\u003c\/p\u003e \u003cp\u003e15.1.3 RIS Analysis of Bond Conformations 171\u003c\/p\u003e \u003cp\u003e15.1.4 Configuration-dependent Properties 172\u003c\/p\u003e \u003cp\u003e15.2 Carbon-13 NMR Chemical Shifts of Dimeric Propylene Oxides 173\u003c\/p\u003e \u003cp\u003e15.2.1 Theoretical Basis 175\u003c\/p\u003e \u003cp\u003e15.2.2 \u003csup\u003e13\u003c\/sup\u003e C NMR Spectra and Assignment 176\u003c\/p\u003e \u003cp\u003e15.2.3 Calculation of Chemical Shift by RIS Scheme 179\u003c\/p\u003e \u003cp\u003e15.3 Model Compound of Poly(ethylene terephthalate) 181\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Scattering Methods 187\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e16.1 Static Light Scattering (SLS) 187\u003c\/p\u003e \u003cp\u003e16.1.1 Instrumentation and Sample Preparation for SLS 189\u003c\/p\u003e \u003cp\u003e16.1.2 Application of SLS: Chain Dimensions of Polysilanes in the Θ\u003c\/p\u003e \u003cp\u003eState 191\u003c\/p\u003e \u003cp\u003e16.2 Dynamic Light Scattering (DLS) 195\u003c\/p\u003e \u003cp\u003e16.2.1 Application of DLS: Size Distribution of Polystyrene Latex Particles 197\u003c\/p\u003e \u003cp\u003e16.2.2 Application of SLS and DLS to Poly(N-methylethylene imine) Solutions 198\u003c\/p\u003e \u003cp\u003e16.3 Small-angle Neutron Scattering (SANS) 201\u003c\/p\u003e \u003cp\u003e16.3.1 Application of SANS to Amorphous PET 204\u003c\/p\u003e \u003cp\u003e\u003cb\u003ePart V Applications: Conformational Analysis and Elucidation of Structure–property Relationships of Polymers 207\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 Polyethers 215\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e17.1 Poly(methylene oxide) (PMO) 215\u003c\/p\u003e \u003cp\u003e17.2 Poly(ethylene oxide) (PEO) 217\u003c\/p\u003e \u003cp\u003e17.3 Poly(propylene oxide) (PPO) 226\u003c\/p\u003e \u003cp\u003e17.4 Poly(trimethylene oxide) (PTrMO) 228\u003c\/p\u003e \u003cp\u003e17.5 Poly(tetramethylene oxide) (PTetMO) 229\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Polyamines 235\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e18.1 Poly(ethylene imine) (PEI) 236\u003c\/p\u003e \u003cp\u003e18.2 Poly(N-methylethylene imine) (PMEI) 237\u003c\/p\u003e \u003cp\u003e18.3 Poly(trimethylene imine) (PTMI) and Poly(N-methyltrimethylene imine) (pmtmi) 238\u003c\/p\u003e \u003cp\u003e\u003cb\u003e19 Polyphosphines 241\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e19.1 Possibility of Phosphorus Inversion 241\u003c\/p\u003e \u003cp\u003e19.2 Intramolecular Interactions Related to Phosphorus 243\u003c\/p\u003e \u003cp\u003e19.3 RIS Calculation 244\u003c\/p\u003e \u003cp\u003e19.4 Functions and Stability 248\u003c\/p\u003e \u003cp\u003e\u003cb\u003e20 Polysulfides 249\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e20.1 Poly(methylene sulfide) (PMS) 249\u003c\/p\u003e \u003cp\u003e20.1.1 Crystal Structure of PMS 253\u003c\/p\u003e \u003cp\u003e20.2 Poly(ethylene sulfide) (PES) 253\u003c\/p\u003e \u003cp\u003e20.3 Poly(propylene sulfide) (PPS) 260\u003c\/p\u003e \u003cp\u003e20.4 Poly(trimethylene sulfide) (PTrMS) 265\u003c\/p\u003e \u003cp\u003e\u003cb\u003e21 Polyselenides 269\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e21.1 Poly(methylene selenide) (PMSe) 269\u003c\/p\u003e \u003cp\u003e21.1.1 Crystal Structure of PMSe 270\u003c\/p\u003e \u003cp\u003e21.2 Poly(ethylene selenide) (PESe) 274\u003c\/p\u003e \u003cp\u003e21.3 Poly(trimethylene selenide) (PTrMSe) 276\u003c\/p\u003e \u003cp\u003e21.4 Summary 277\u003c\/p\u003e \u003cp\u003e\u003cb\u003e22 Alternating Copolymers Including Ethylene-imine, Ethylene-oxide, and Ethylene-sulfide Units 279\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e22.1 Synthesis of P(EI-ES) 286\u003c\/p\u003e \u003cp\u003e\u003cb\u003e23 Aromatic Polyester (PET, PTT, and PBT) 289\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e23.1 Correction for MP2 Energy of π–π Interaction 290\u003c\/p\u003e \u003cp\u003e23.2 Dipole Moment and Molar Kerr Constant 293\u003c\/p\u003e \u003cp\u003e23.3 Configurational Properties 296\u003c\/p\u003e \u003cp\u003e23.4 Crystal Structure 297\u003c\/p\u003e \u003cp\u003e\u003cb\u003e24 Aliphatic Polyesters 301\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e24.1 Poly(glycolic acid) (PGA) and Poly(2-hydroxybutyrate) (P2HB) 301\u003c\/p\u003e \u003cp\u003e24.1.1 MO Calculation and NMR Experiment 302\u003c\/p\u003e \u003cp\u003e24.1.2 RIS Calculation 305\u003c\/p\u003e \u003cp\u003e24.1.3 Periodic DFT Calculation on PGA Crystal 309\u003c\/p\u003e \u003cp\u003e24.2 Poly(lactic acid) (Poly(lactide), PLA) 312\u003c\/p\u003e \u003cp\u003e24.2.1 MO Calculation and NMR Experiment 313\u003c\/p\u003e \u003cp\u003e24.2.2 RIS Calculation 317\u003c\/p\u003e \u003cp\u003e24.3 Poly((R)-3-hydroxybutyrate) (P3HB) 321\u003c\/p\u003e \u003cp\u003e24.3.1 NMR Experiment 321\u003c\/p\u003e \u003cp\u003e24.3.2 MO Calculation 323\u003c\/p\u003e \u003cp\u003e24.3.3 RIS Calculation and Comparison with Experiment 325\u003c\/p\u003e \u003cp\u003e24.3.4 Crystal Structure 326\u003c\/p\u003e \u003cp\u003e24.4 Poly(ε-caprolactone) (PCL) 327\u003c\/p\u003e \u003cp\u003e24.4.1 MO Calculation 328\u003c\/p\u003e \u003cp\u003e24.4.2 NMR Experiment 330\u003c\/p\u003e \u003cp\u003e24.4.3 RIS Calculation 330\u003c\/p\u003e \u003cp\u003e24.4.4 Crystal Structure 332\u003c\/p\u003e \u003cp\u003e24.4.5 Crystal Elasticity 333\u003c\/p\u003e \u003cp\u003e24.5 Poly(ethylene succinate) (PES) and Poly(butylene succinate) (PBS) 336\u003c\/p\u003e \u003cp\u003e24.5.1 NMR Experiment 337\u003c\/p\u003e \u003cp\u003e24.5.2 MO Calculation 338\u003c\/p\u003e \u003cp\u003e24.5.3 RIS Calculation 339\u003c\/p\u003e \u003cp\u003e24.5.4 Crystal Structure 340\u003c\/p\u003e \u003cp\u003e24.6 Biodegradability of Polyesters 342\u003c\/p\u003e \u003cp\u003e\u003cb\u003e25 Polycarbonates 347\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e25.1 Poly(ethylene carbonate) (PEC) and Poly(propylene carbonate) (ppc) 348\u003c\/p\u003e \u003cp\u003e25.1.1 NMR Experiment 351\u003c\/p\u003e \u003cp\u003e25.1.2 MO Calculation 351\u003c\/p\u003e \u003cp\u003e25.1.3 RIS Calculation 353\u003c\/p\u003e \u003cp\u003e25.2 Poly(cyclohexene carbonate) (PCHC) 357\u003c\/p\u003e \u003cp\u003e25.2.1 MO Calculation 358\u003c\/p\u003e \u003cp\u003e25.2.2 NMR Experiment 360\u003c\/p\u003e \u003cp\u003e25.2.3 RIS Calculation 361\u003c\/p\u003e \u003cp\u003e25.2.4 Coherence Number 364\u003c\/p\u003e \u003cp\u003e\u003cb\u003e26 Nylon 4 367\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e26.1 MO Calculation 368\u003c\/p\u003e \u003cp\u003e26.2 NMR Experiment 370\u003c\/p\u003e \u003cp\u003e\u003cb\u003e27 Aromatic Polyester, Polythionoester, Polythioester, Polydithioester, Polyamide, and Polythioamide 373\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e27.1 MO Calculation 375\u003c\/p\u003e \u003cp\u003e27.2 Bond Conformation 377\u003c\/p\u003e \u003cp\u003e27.3 RIS Calculation, Thermal Properties, and Solubility 380\u003c\/p\u003e \u003cp\u003e\u003cb\u003e28 Polysilanes 383\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e28.1 Molecular Dynamics 384\u003c\/p\u003e \u003cp\u003e28.1.1 General Procedures 384\u003c\/p\u003e \u003cp\u003e28.1.2 PDBS and PDHS 384\u003c\/p\u003e \u003cp\u003e28.1.3 PMPrS 387\u003c\/p\u003e \u003cp\u003e28.2 RIS Calculation 387\u003c\/p\u003e \u003cp\u003e28.3 Physical Properties 388\u003c\/p\u003e \u003cp\u003e\u003cb\u003e29 Polyethylene (PE) 391\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eA FORTRAN Computer Program for Refined RIS Calculations on Polyethylene 399\u003c\/p\u003e \u003cp\u003eB Answers of Problems 423\u003c\/p\u003e \u003cp\u003eBibliography 431\u003c\/p\u003e \u003cp\u003eIndex 465\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":51039268045143,"sku":"9781119716358","price":126.9,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781119716358.jpg?v=1750943110","url":"https:\/\/bookcurl.com\/products\/conformational-analysis-of-polymers-9781119716358","provider":"Book Curl","version":"1.0","type":"link"}