{"product_id":"chemical-reactivity-in-confined-systems-theory-modelling-and-applications-9781119684022","title":"Chemical Reactivity in Confined Systems Theory","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003ePreface xiii\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Effect of Confinement on the Translation-Rotation Motion of Molecules: The inelastic neutron scattering selection rule \u003c\/b\u003e\u003cb\u003e1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Introduction 1\u003c\/p\u003e \u003cp\u003e1.2 Diatomics in C\u003csub\u003e60\u003c\/sub\u003e: entanglement, TR coupling, symmetry, basis representation, and energy level structure 4\u003c\/p\u003e \u003cp\u003e1.2.1 Entanglement Induced Selection Rules 4\u003c\/p\u003e \u003cp\u003e1.2.2 H@C\u003csub\u003e60\u003c\/sub\u003e 5\u003c\/p\u003e \u003cp\u003e1.2.3 H\u003csub\u003e2\u003c\/sub\u003e@C\u003csub\u003e60\u003c\/sub\u003e 7\u003c\/p\u003e \u003cp\u003e1.2.3.1 Symmetry 7\u003c\/p\u003e \u003cp\u003e1.2.3.2 Spherical basis and eigenstates 7\u003c\/p\u003e \u003cp\u003e1.2.3.3 Energy level ordering with respect to \u003ci\u003e𝜆 \u003c\/i\u003e8\u003c\/p\u003e \u003cp\u003e1.2.4 HX@C\u003csub\u003e60\u003c\/sub\u003e 10\u003c\/p\u003e \u003cp\u003e1.3 INS selection rule for spherical (\u003ci\u003eK\u003csub\u003eh\u003c\/sub\u003e\u003c\/i\u003e) symmetry 11\u003c\/p\u003e \u003cp\u003e1.3.1 Inelastic Neutron Scattering 11\u003c\/p\u003e \u003cp\u003e1.3.2 Group Theory Derivation of the INS Selection Rule 12\u003c\/p\u003e \u003cp\u003e1.3.2.1 Group-theory-based INS selection rule for cylindrical (\u003ci\u003eC\u003c\/i\u003e\u003csub\u003e∞\u003c\/sub\u003e\u003ci\u003e\u003csub\u003e𝑣\u003c\/sub\u003e\u003c\/i\u003e) environments 12\u003c\/p\u003e \u003cp\u003e1.3.2.2 Group-theory-based INS selection rule for spherical (\u003ci\u003eK\u003csub\u003eh\u003c\/sub\u003e\u003c\/i\u003e) environments 12\u003c\/p\u003e \u003cp\u003e1.3.3 Specific Systems, Quantum Numbers, and Basis Sets 13\u003c\/p\u003e \u003cp\u003e1.3.3.1 H@sphere 14\u003c\/p\u003e \u003cp\u003e1.3.3.2 H\u003csub\u003e2\u003c\/sub\u003e@sphere 14\u003c\/p\u003e \u003cp\u003e1.3.3.3 HX@sphere 15\u003c\/p\u003e \u003cp\u003e1.3.4 Beyond Diatomic Molecules 15\u003c\/p\u003e \u003cp\u003e1.3.4.1 H\u003csub\u003e2\u003c\/sub\u003eO@sphere 15\u003c\/p\u003e \u003cp\u003e1.3.4.2 CH\u003csub\u003e4\u003c\/sub\u003e@sphere 17\u003c\/p\u003e \u003cp\u003e1.3.4.3 Any guest molecule in any spherical (\u003ci\u003eK\u003csub\u003eh\u003c\/sub\u003e\u003c\/i\u003e) environment 18\u003c\/p\u003e \u003cp\u003e1.4 INS selection rules for non-spherical structures 18\u003c\/p\u003e \u003cp\u003e1.5 Summary and conclusions 20\u003c\/p\u003e \u003cp\u003eAcknowledgments 22\u003c\/p\u003e \u003cp\u003eReferences 22\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Pressure-induced phase transitions \u003c\/b\u003e\u003cb\u003e25\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 Pressure, a property of all flavours, and its importance for the Universe and life 25\u003c\/p\u003e \u003cp\u003e2.2 Pressure: isotropic and anisotropic, positive and negative 26\u003c\/p\u003e \u003cp\u003e2.3 Changes of the state of matter 27\u003c\/p\u003e \u003cp\u003e2.4 Compression of solids 30\u003c\/p\u003e \u003cp\u003e2.4.1 Isotropic or anisotropic compressibility 30\u003c\/p\u003e \u003cp\u003e2.4.2 Negative linear compressibility 30\u003c\/p\u003e \u003cp\u003e2.4.3 Negative area compressibility 31\u003c\/p\u003e \u003cp\u003e2.4.4 Anomalous compressibility changes at high pressure 31\u003c\/p\u003e \u003cp\u003e2.5 Structural solid-solid transitions 32\u003c\/p\u003e \u003cp\u003e2.5.1 Structural phase transitions accompanied by volume collapse 32\u003c\/p\u003e \u003cp\u003e2.5.2 Effects of volume collapse on free energy 33\u003c\/p\u003e \u003cp\u003e2.5.3 Structure-influencing factors at compression 34\u003c\/p\u003e \u003cp\u003e2.5.4 Changes in the nature of chemical bonding upon compression and upon phase transitions 35\u003c\/p\u003e \u003cp\u003e2.6 Selected classes of magnetic and electronic transitions 36\u003c\/p\u003e \u003cp\u003e2.6.1 High Spin–Low Spin transitions 36\u003c\/p\u003e \u003cp\u003e2.6.2 Electronic com- vs disproportionation 37\u003c\/p\u003e \u003cp\u003e2.6.3 Metal-to-metal charge transfer 37\u003c\/p\u003e \u003cp\u003e2.6.4 Neutral-to-Ionic transitions 37\u003c\/p\u003e \u003cp\u003e2.6.5 Metallization of insulators (and resisting it) 38\u003c\/p\u003e \u003cp\u003e2.6.6 Turning metals into insulators 39\u003c\/p\u003e \u003cp\u003e2.6.7 Superconductivity of elements and compounds 39\u003c\/p\u003e \u003cp\u003e2.6.8 Topological phase transitions 41\u003c\/p\u003e \u003cp\u003e2.7 Modelling and predicting HP phase transitions 41\u003c\/p\u003e \u003cp\u003eAcknowledgements 42\u003c\/p\u003e \u003cp\u003eReferences 42\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Conceptual DFT and Confinement \u003c\/b\u003e\u003cb\u003e49\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction and Reading Guide 49\u003c\/p\u003e \u003cp\u003e3.2 Conceptual DFT 50\u003c\/p\u003e \u003cp\u003e3.3 Confinement and Conceptual DFT 52\u003c\/p\u003e \u003cp\u003e3.3.1 Atoms: global descriptors 52\u003c\/p\u003e \u003cp\u003e3.3.2 Molecules: global and local descriptors 56\u003c\/p\u003e \u003cp\u003e3.3.2.1 Electron Affinities 57\u003c\/p\u003e \u003cp\u003e3.3.2.2 Hardness and electronic Fukui function 59\u003c\/p\u003e \u003cp\u003e3.3.2.3 Inclusion of pressure in the E = E [N,v] functional 63\u003c\/p\u003e \u003cp\u003e3.4 Conclusions 65\u003c\/p\u003e \u003cp\u003eAcknowledgements 65\u003c\/p\u003e \u003cp\u003eReferences 66\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Electronic structure of systems confined by several spatial restrictions \u003c\/b\u003e\u003cb\u003e69\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 69\u003c\/p\u003e \u003cp\u003e4.2 Confinement imposed by impenetrable walls 69\u003c\/p\u003e \u003cp\u003e4.3 Confinement imposed by soft walls 72\u003c\/p\u003e \u003cp\u003e4.4 Beyond confinement models 74\u003c\/p\u003e \u003cp\u003e4.5 Conclusions 77\u003c\/p\u003e \u003cp\u003eReferences 77\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Unveiling the Mysterious Mechanisms of Chemical Reactions \u003c\/b\u003e\u003cb\u003e81\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction 81\u003c\/p\u003e \u003cp\u003e5.1.1 Context 81\u003c\/p\u003e \u003cp\u003e5.1.2 Ideas and methods 82\u003c\/p\u003e \u003cp\u003e5.1.3 Application 82\u003c\/p\u003e \u003cp\u003e5.2 Energy and reaction force 83\u003c\/p\u003e \u003cp\u003e5.2.1 The reaction force analysis (RFA) 83\u003c\/p\u003e \u003cp\u003e5.2.2 RFA-based energy decomposition 84\u003c\/p\u003e \u003cp\u003e5.2.3 Marcus potential energy function 85\u003c\/p\u003e \u003cp\u003e5.2.4 Marcus RFA 86\u003c\/p\u003e \u003cp\u003e5.3 Electronic activity along a reaction coordinate 87\u003c\/p\u003e \u003cp\u003e5.3.1 Chemical potential, hardness, and electrophilicity index 87\u003c\/p\u003e \u003cp\u003e5.3.2 The reaction electronic flux (REF) 88\u003c\/p\u003e \u003cp\u003e5.3.2.1 Physical decomposition of REF 88\u003c\/p\u003e \u003cp\u003e5.3.2.2 Chemical decomposition of REF 89\u003c\/p\u003e \u003cp\u003e5.4 An application: the formation of aminoacetonitrile 90\u003c\/p\u003e \u003cp\u003e5.4.1 Energetic analysis 91\u003c\/p\u003e \u003cp\u003e5.4.2 Reaction mechanisms 91\u003c\/p\u003e \u003cp\u003e5.5 Conclusions 94\u003c\/p\u003e \u003cp\u003eAcknowledgments 95\u003c\/p\u003e \u003cp\u003eReferences 95\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 A Perspective on the So-called Dual Descriptor \u003c\/b\u003e\u003cb\u003e99\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 Introduction: conceptual DFT 99\u003c\/p\u003e \u003cp\u003e6.2 The Dual Descriptor: fundamental aspects 99\u003c\/p\u003e \u003cp\u003e6.2.1 Initial formulation 99\u003c\/p\u003e \u003cp\u003e6.2.2 Alternative formulations 100\u003c\/p\u003e \u003cp\u003e6.2.2.1 Derivative formulations 100\u003c\/p\u003e \u003cp\u003e6.2.2.2 Link with Frontier Molecular Orbital theory 101\u003c\/p\u003e \u003cp\u003e6.2.2.3 State-specific development 101\u003c\/p\u003e \u003cp\u003e6.2.2.4 MO degeneracy 102\u003c\/p\u003e \u003cp\u003e6.2.2.5 Quasi degeneracy 102\u003c\/p\u003e \u003cp\u003e6.2.2.6 Spin polarization 103\u003c\/p\u003e \u003cp\u003e6.2.2.7 Grand canonical ensemble derivation 105\u003c\/p\u003e \u003cp\u003e6.2.3 Real-space partitioning 105\u003c\/p\u003e \u003cp\u003e6.2.4 Dual descriptor and chemical principles 106\u003c\/p\u003e \u003cp\u003e6.2.4.1 Principle of Maximum Hardness 106\u003c\/p\u003e \u003cp\u003e6.2.4.2 Local hardness descriptors 106\u003c\/p\u003e \u003cp\u003e6.2.4.3 Local electrophilicity and nucleophilicity 106\u003c\/p\u003e \u003cp\u003e6.2.4.4 Local chemical potential and excited states reactivity 107\u003c\/p\u003e \u003cp\u003e6.3 Illustrations 108\u003c\/p\u003e \u003cp\u003e6.3.1 Woodward Hoffmann rules in Diels-Alder reactions 108\u003c\/p\u003e \u003cp\u003e6.3.2 Perturbational MO Theory and Dual descriptor 109\u003c\/p\u003e \u003cp\u003e6.3.3 Markovnikov rule 109\u003c\/p\u003e \u003cp\u003e6.4 Conclusions 110\u003c\/p\u003e \u003cp\u003eReferences 111\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Molecular Electrostatic Potentials: Significance and Applications \u003c\/b\u003e\u003cb\u003e113\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 A Quick Review of Some Classical Physics 113\u003c\/p\u003e \u003cp\u003e7.2 Molecular Electrostatic Potentials 113\u003c\/p\u003e \u003cp\u003e7.3 The Electronic Density and the Electrostatic Potential 114\u003c\/p\u003e \u003cp\u003e7.4 Characterization of Molecular Electrostatic Potentials 115\u003c\/p\u003e \u003cp\u003e7.5 Molecular Reactivity 116\u003c\/p\u003e \u003cp\u003e7.6 Some Applications of Electrostatic Potentials to Molecular Reactivity 118\u003c\/p\u003e \u003cp\u003e7.6.1 σ-Hole and π-Hole Interactions 118\u003c\/p\u003e \u003cp\u003e7.6.2 Hydrogen Bonding: A σ-Hole Interaction 119\u003c\/p\u003e \u003cp\u003e7.6.3 Interaction Energies 120\u003c\/p\u003e \u003cp\u003e7.6.4 Close Contacts and Interaction Sites 121\u003c\/p\u003e \u003cp\u003e7.6.5 Biological Recognition Interactions 124\u003c\/p\u003e \u003cp\u003e7.6.6 Statistical Properties of Molecular Surface Electrostatic Potentials 125\u003c\/p\u003e \u003cp\u003e7.7 Electrostatic Potentials at Nuclei 126\u003c\/p\u003e \u003cp\u003e7.8 Discussion and Summary 127\u003c\/p\u003e \u003cp\u003eReferences 127\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory \u003c\/b\u003e\u003cb\u003e135\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 135\u003c\/p\u003e \u003cp\u003e8.2 The spin-polarized density functional theory as a suitable framework to describe both charge and spin transfer processes 137\u003c\/p\u003e \u003cp\u003e8.3 Practical applications of SP-DFT indicators 141\u003c\/p\u003e \u003cp\u003e8.4 Concluding remarks and perspectives 145\u003c\/p\u003e \u003cp\u003eAcknowledgements 147\u003c\/p\u003e \u003cp\u003eReferences 147\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View \u003c\/b\u003e\u003cb\u003e167\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 167\u003c\/p\u003e \u003cp\u003e9.2 Theory 169\u003c\/p\u003e \u003cp\u003e9.2.1 Concept of electronegativity, chemical hardness, and chemical binding 169\u003c\/p\u003e \u003cp\u003e9.2.1.1 Electronegativity and hardness 169\u003c\/p\u003e \u003cp\u003e9.2.1.2 Interatomic charge transfer in molecular systems 169\u003c\/p\u003e \u003cp\u003e9.2.1.3 Concept of chemical potential and hardness for the bond region 170\u003c\/p\u003e \u003cp\u003e9.2.1.4 Spin-polarized generalization of chemical potential and hardness 171\u003c\/p\u003e \u003cp\u003e9.2.1.5 Charge equilibriation methods: Split charge models and models with correct dissociation limits 172\u003c\/p\u003e \u003cp\u003e9.2.1.6 Density functional perturbation approach: A coarse graining procedure 173\u003c\/p\u003e \u003cp\u003e9.2.1.7 Atomic charge dipole model for interatomic perturbation and response properties 174\u003c\/p\u003e \u003cp\u003e9.2.1.8 Force field generation in molecular dynamics simulation 174\u003c\/p\u003e \u003cp\u003e9.3 Perspective on model building for chemical binding and reactivity 175\u003c\/p\u003e \u003cp\u003e9.4 Concluding remarks 175\u003c\/p\u003e \u003cp\u003eAcknowledgements 175\u003c\/p\u003e \u003cp\u003eReferences 175\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Softness kernel and nonlinear electronic responses \u003c\/b\u003e\u003cb\u003e179\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e10.1 Introduction 179\u003c\/p\u003e \u003cp\u003e10.2 Linear and nonlinear electronic responses 181\u003c\/p\u003e \u003cp\u003e10.2.1 Linear response theory 181\u003c\/p\u003e \u003cp\u003e10.2.1.1 Ground-state 181\u003c\/p\u003e \u003cp\u003e10.2.1.2 Linear responses [1] 181\u003c\/p\u003e \u003cp\u003e10.2.2 Nonlinear responses and the softness kernel 182\u003c\/p\u003e \u003cp\u003e10.2.3 Eigenmodes of reactivity 184\u003c\/p\u003e \u003cp\u003e10.3 One-dimensional confined quantum gas: analytical results from a model functional 185\u003c\/p\u003e \u003cp\u003e10.4 Conclusion 188\u003c\/p\u003e \u003cp\u003eReferences 188\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Conceptual density functional theory in the grand canonical ensemble \u003c\/b\u003e\u003cb\u003e191\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e11.1 Introduction 191\u003c\/p\u003e \u003cp\u003e11.2 Fundamental equations for chemical reactivity 192\u003c\/p\u003e \u003cp\u003e11.3 Temperature-dependent response functions 195\u003c\/p\u003e \u003cp\u003e11.4 Local counterpart of a global descriptor and non-local counterpart of a local descriptor 200\u003c\/p\u003e \u003cp\u003e11.5 Concluding remarks 203\u003c\/p\u003e \u003cp\u003eAcknowledgements 204\u003c\/p\u003e \u003cp\u003eReferences 204\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Effect of confinement on the optical response properties of molecules \u003c\/b\u003e\u003cb\u003e213\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e12.1 Introduction 213\u003c\/p\u003e \u003cp\u003e12.2 Electronic contributions to longitudinal electric-dipole properties of atomic and molecular systems embedded in harmonic oscillator potential 215\u003c\/p\u003e \u003cp\u003e12.3 Vibrational contributions to longitudinal electric-dipole properties of spatially confined molecular systems 218\u003c\/p\u003e \u003cp\u003e12.4 Two-photon absorption in spatial confinement 219\u003c\/p\u003e \u003cp\u003e12.5 Conclusions 220\u003c\/p\u003e \u003cp\u003eReferences 221\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules \u003c\/b\u003e\u003cb\u003e225\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 225\u003c\/p\u003e \u003cp\u003e13.2 Computational details 226\u003c\/p\u003e \u003cp\u003e13.3 Results and discussion 227\u003c\/p\u003e \u003cp\u003e13.3.1 Changes in structure 227\u003c\/p\u003e \u003cp\u003e13.3.2 Changes in interaction energy 227\u003c\/p\u003e \u003cp\u003e13.3.3 Changes in bonding energy 228\u003c\/p\u003e \u003cp\u003e13.3.4 Changes in energy components 228\u003c\/p\u003e \u003cp\u003e13.3.5 Changes in noncovalent interactions 229\u003c\/p\u003e \u003cp\u003e13.3.6 Changes in information-theoretic quantities 231\u003c\/p\u003e \u003cp\u003e13.3.7 Changes in spectroscopy 232\u003c\/p\u003e \u003cp\u003e13.3.8 Changes in reactivity 233\u003c\/p\u003e \u003cp\u003e13.4 Conclusions 236\u003c\/p\u003e \u003cp\u003eAcknowledgments 236\u003c\/p\u003e \u003cp\u003eReferences 236\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Confinement Induced Chemical Bonding: Case of Noble Gases \u003c\/b\u003e\u003cb\u003e239\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 239\u003c\/p\u003e \u003cp\u003e14.2 Computational details and theoretical background 241\u003c\/p\u003e \u003cp\u003e14.3 The bonding in He@C\u003csub\u003e10\u003c\/sub\u003eH\u003csub\u003e16\u003c\/sub\u003e: A debate 243\u003c\/p\u003e \u003cp\u003e14.4 Confinement inducing chemical bond between two Ngs 244\u003c\/p\u003e \u003cp\u003e14.5 XNgY insertion molecule: Confinement in one direction 251\u003c\/p\u003e \u003cp\u003e14.6 Conclusions 254\u003c\/p\u003e \u003cp\u003eAcknowledgements 255\u003c\/p\u003e \u003cp\u003eReferences 255\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Effect of both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties \u003c\/b\u003e\u003cb\u003e263\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 263\u003c\/p\u003e \u003cp\u003e15.2 Geometrical changes in small molecules under spherical and cylindrical confinement 264\u003c\/p\u003e \u003cp\u003e15.3 Hydrogen bonding interaction of small molecules in the spherical and cylindrical confinement 265\u003c\/p\u003e \u003cp\u003e15.4 Spherical and cylindrical confinement and chemical reactivity 267\u003c\/p\u003e \u003cp\u003e15.5 Concluding remarks 268\u003c\/p\u003e \u003cp\u003eReferences 270\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 Effect of confinement on gas storage potential and catalytic activity \u003c\/b\u003e\u003cb\u003e273\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e16.1 Introduction 273\u003c\/p\u003e \u003cp\u003e16.2 Endohedral gas adsorption inside clathrate hydrates 274\u003c\/p\u003e \u003cp\u003e16.3 Hydrogen hydrates 276\u003c\/p\u003e \u003cp\u003e16.4 Methane hydrates 278\u003c\/p\u003e \u003cp\u003e16.5 Noble gas hydrates 279\u003c\/p\u003e \u003cp\u003e16.6 Confinement induced catalysis of some chemical reactions 280\u003c\/p\u003e \u003cp\u003e16.7 Outlook 285\u003c\/p\u003e \u003cp\u003eAcknowledgements 285\u003c\/p\u003e \u003cp\u003eReferences 285\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 Engineering the Confined Space of MOFs for Heterogeneous Catalysis of Organic Transformations \u003c\/b\u003e\u003cb\u003e293\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 293\u003c\/p\u003e \u003cp\u003e17.2 Catalysis at the open metal sites 293\u003c\/p\u003e \u003cp\u003e17.2.1 MOFs endowed with open metal site(s) 294\u003c\/p\u003e \u003cp\u003e17.2.2 Removal of volatile molecules from metal nodes to perform catalysis 297\u003c\/p\u003e \u003cp\u003e17.2.3 Catalysis at the metal node post transmetalation 299\u003c\/p\u003e \u003cp\u003e17.3 Functionalization in the MOF to furnish catalytic site 301\u003c\/p\u003e \u003cp\u003e17.3.1 Attaching the catalytically active moieties to the metal nodes (SBU) 301\u003c\/p\u003e \u003cp\u003e17.3.2 Preconceived catalytic site into the linker 301\u003c\/p\u003e \u003cp\u003e17.3.3 Post synthetic modification of the linker 304\u003c\/p\u003e \u003cp\u003e17.3.4 MOFs with linkers having coordinated metal ions (metalloligands) 306\u003c\/p\u003e \u003cp\u003e17.4 MOFs as bifunctional catalyst 310\u003c\/p\u003e \u003cp\u003e17.5 Impregnation\/encapsulation of nanoparticles in the MOF cavity for catalysis 317\u003c\/p\u003e \u003cp\u003e17.6 Engineering homochiral MOFs for enantioselective catalysis 320\u003c\/p\u003e \u003cp\u003e17.7 Conclusion 325\u003c\/p\u003e \u003cp\u003eAcknowledgements 326\u003c\/p\u003e \u003cp\u003eReferences 326\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Controlling Excited State Chemistry of Organic Molecules in Water Through Incarceration \u003c\/b\u003e\u003cb\u003e335\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e18.1 Introduction 335\u003c\/p\u003e \u003cp\u003e18.2 Complexation properties of OA 337\u003c\/p\u003e \u003cp\u003e18.3 Properties of OA capsule 339\u003c\/p\u003e \u003cp\u003e18.4 Dynamics of encapsulated guests 340\u003c\/p\u003e \u003cp\u003e18.5 Dynamics of host-guest complex 346\u003c\/p\u003e \u003cp\u003e18.6 Room temperature phosphorescence of encapsulated organic molecules 353\u003c\/p\u003e \u003cp\u003e18.7 Consequence of confinement on the photophysics of anthracene 356\u003c\/p\u003e \u003cp\u003e18.8 Selective photo-oxidation of cycloalkenes 358\u003c\/p\u003e \u003cp\u003e18.9 Remote activation of encapsulated guests: Electron transfer across an organic wall 360\u003c\/p\u003e \u003cp\u003e18.10 Summary 362\u003c\/p\u003e \u003cp\u003eAcknowledgements 363\u003c\/p\u003e \u003cp\u003eReferences 363\u003c\/p\u003e \u003cp\u003e\u003cb\u003e19 Effect of Confinement on the Physicochemical Properties of Chromophoric Dyes\/Drugs with Cucurbit[\u003ci\u003en\u003c\/i\u003e]uril: Prospective Applications \u003c\/b\u003e\u003cb\u003e371\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e19.1 Introduction 371\u003c\/p\u003e \u003cp\u003e19.1.1 Confinement of dyes\/drugs in macrocyclic hosts 372\u003c\/p\u003e \u003cp\u003e19.1.1.1 Cyclodextrins 372\u003c\/p\u003e \u003cp\u003e19.1.1.2 Calixarenes 373\u003c\/p\u003e \u003cp\u003e19.1.1.3 Cucurbiturils 373\u003c\/p\u003e \u003cp\u003e19.2 Confinement in cucurbituril hosts: effects on the physicochemical properties of guest molecules – advantages for various technological applications 374\u003c\/p\u003e \u003cp\u003e19.2.1 Enhanced photostability and solubility of rhodamine dyes 375\u003c\/p\u003e \u003cp\u003e19.2.1.1 Water-based dye laser 376\u003c\/p\u003e \u003cp\u003e19.2.2 Enhanced luminescence and photostability of CH\u003csub\u003e3\u003c\/sub\u003eNH\u003csub\u003e3\u003c\/sub\u003ePbBr\u003csub\u003e3\u003c\/sub\u003e perovskite nanoparticles 377\u003c\/p\u003e \u003cp\u003e19.2.3 Enhanced antibacterial activity and extended shelf-life of fluoroquinolone drugs with cucurbit[7]uril 377\u003c\/p\u003e \u003cp\u003e19.2.4 Effect of confinement on the prototropic equilibrium 379\u003c\/p\u003e \u003cp\u003e19.2.4.1 Salt-induced pK\u003csub\u003ea\u003c\/sub\u003e tuning and guest relocation 379\u003c\/p\u003e \u003cp\u003e19.2.5 Confinement in cucurbit[7]uril-mediated BSA: stimuli-responsive uptake and release of doxorubicin 380\u003c\/p\u003e \u003cp\u003e19.2.6 Effect of confinement on the fluorescence behavior of chromophoric dyes with cucurbiturils 380\u003c\/p\u003e \u003cp\u003e19.2.6.1 Fluorescence behavior of chromophoric dyes with cucurbit[7]uril 381\u003c\/p\u003e \u003cp\u003e19.2.6.2 Fluorescence behavior of chromophoric dyes with cucurbit[8]uril 383\u003c\/p\u003e \u003cp\u003e19.2.7 Effect of confinement on the catalytic performance within cucurbiturils 386\u003c\/p\u003e \u003cp\u003e19.3 Conclusion 388\u003c\/p\u003e \u003cp\u003eAcknowledgement 389\u003c\/p\u003e \u003cp\u003eReferences 389\u003c\/p\u003e \u003cp\u003e\u003cb\u003e20 Box-Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host-Guest Complexes from Computational Methods \u003c\/b\u003e\u003cb\u003e395\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e20.1 Introduction 395\u003c\/p\u003e \u003cp\u003e20.2 Noncovalent interactions through energy decomposition analysis 396\u003c\/p\u003e \u003cp\u003e20.3 Ex\u003csup\u003e0\u003c\/sup\u003eBox\u003csup\u003e4+\u003c\/sup\u003e (CBPQT\u003csup\u003e4+\u003c\/sup\u003e) 398\u003c\/p\u003e \u003cp\u003e20.4 ExBox\u003csup\u003e4+\u003c\/sup\u003e and Ex\u003csup\u003e2\u003c\/sup\u003eBox\u003csup\u003e4+\u003c\/sup\u003e 399\u003c\/p\u003e \u003cp\u003e20.5 Larger boxes 406\u003c\/p\u003e \u003cp\u003e20.6 NMR features 408\u003c\/p\u003e \u003cp\u003e20.7 All carbon counterpart 409\u003c\/p\u003e \u003cp\u003e20.8 Conclusions 409\u003c\/p\u003e \u003cp\u003eAcknowledgments 410\u003c\/p\u003e \u003cp\u003eReferences 411\u003c\/p\u003e \u003cp\u003eIndex 417\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49407119589719,"sku":"9781119684022","price":148.45,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781119684022.jpg?v=1730498246","url":"https:\/\/bookcurl.com\/products\/chemical-reactivity-in-confined-systems-theory-modelling-and-applications-9781119684022","provider":"Book Curl","version":"1.0","type":"link"}