10870nam 2200505 450 991055517970332120220429125233.01-119-68338-61-119-68335-11-119-68323-8(CKB)4100000012000312(MiAaPQ)EBC6700909(Au-PeEL)EBL6700909(OCoLC)1264471803(EXLCZ)99410000001200031220220429d2021 uy 0engurcnu||||||||txtrdacontentcrdamediacrrdacarrierChemical reactivity in confined systems theory, modelling and applications /edited by Pratim K. Chattaraj, Debdutta Chakraborty℗♭2021.Hoboken, New Jersey :John Wiley & Sons, Inc.,[2021]1 online resource (451 pages)1-119-68402-1 Cover -- Title Page -- Copyright -- Contents -- Preface -- List of Contributors -- Chapter 1 Effect of Confinement on the Translation‐Rotation Motion of Molecules: The Inelastic Neutron Scattering Selection Rule -- 1.1 Introduction -- 1.2 Diatomics in C60: Entanglement, TR Coupling, Symmetry, Basis Representation, and Energy Level Structure -- 1.2.1 Entanglement Induced Selection Rules -- 1.2.2 H@C60 -- 1.2.3 H2@C60 -- 1.2.3.1 Symmetry -- 1.2.3.2 Spherical Basis and Eigenstates -- 1.2.3.3 Energy Level Ordering with Respect to λ -- 1.2.4 HX@C60 -- 1.3 INS Selection Rule for Spherical (Kh) Symmetry -- 1.3.1 Inelastic Neutron Scattering -- 1.3.2 Group Theory Derivation of the INS Selection Rule -- 1.3.2.1 Group‐Theory‐Based INS Selection Rule for Cylindrical (C∞v) Environments -- 1.3.2.2 Group‐Theory‐Based INS Selection Rule for Spherical (Kh) Environments -- 1.3.3 Specific Systems, Quantum Numbers, and Basis Sets -- 1.3.3.1 H@sphere -- 1.3.3.2 H2@sphere -- 1.3.3.3 HX@sphere -- 1.3.4 Beyond Diatomic Molecules -- 1.3.4.1 H2O@sphere -- 1.3.4.2 CH4@sphere -- 1.3.4.3 Any Guest Molecule in any Spherical (Kh) Environment -- 1.4 INS Selection Rules for Non‐Spherical Structures -- 1.5 Summary and Conclusions -- Acknowledgments -- References -- Chapter 2 Pressure‐Induced Phase Transitions -- 2.1 Pressure, A Property of All Flavours, and Its Importance for the Universe and Life -- 2.2 Pressure: Isotropic and Anisotropic, Positive and Negative -- 2.3 Changes of the State of Matter -- 2.4 Compression of Solids -- 2.4.1 Isotropic or Anisotropic Compressibility -- 2.4.2 Negative Linear Compressibility -- 2.4.3 Negative Area Compressibility -- 2.4.4 Anomalous Compressibility Changes at High Pressure -- 2.5 Structural Solid‐Solid Transitions -- 2.5.1 Structural Phase Transitions Accompanied by Volume Collapse -- 2.5.2 Effects of Volume Collapse on Free Energy.2.5.3 Structure‐Influencing Factors at Compression -- 2.5.4 Changes in the Nature of Chemical Bonding upon Compression and upon Phase Transitions -- 2.6 Selected Classes of Magnetic and Electronic Transitions -- 2.6.1 High Spin-Low Spin Transitions -- 2.6.2 Electronic Com‐ vs Disproportionation -- 2.6.3 Metal‐to‐Metal Charge Transfer -- 2.6.4 Neutral‐to‐Ionic Transitions -- 2.6.5 Metallization of Insulators (and Resisting It) -- 2.6.6 Turning Metals into Insulators -- 2.6.7 Superconductivity of Elements and Compounds -- 2.6.8 Topological Phase Transitions -- 2.7 Modelling and Predicting HP Phase Transitions -- Acknowledgements -- References -- Chapter 3 Conceptual DFT and Confinement -- 3.1 Introduction and Reading Guide -- 3.2 Conceptual DFT -- 3.3 Confinement and Conceptual DFT -- 3.3.1 Atoms: Global Descriptors -- 3.3.2 Molecules: Global and Local Descriptors -- 3.3.2.1 Electron Affinities -- 3.3.2.2 Hardness and Electronic Fukui Function -- 3.3.3 Inclusion of Pressure in the E &amp -- equals -- E [N,v] Functional -- 3.4 Conclusions -- Acknowledgements -- References -- Chapter 4 Electronic Structure of Systems Confined by Several Spatial Restrictions -- 4.1 Introduction -- 4.2 Confinement Imposed by Impenetrable Walls -- 4.3 Confinement Imposed by Soft Walls -- 4.4 Beyond Confinement Models -- 4.5 Conclusions -- References -- Chapter 5 Unveiling the Mysterious Mechanisms of Chemical Reactions -- 5.1 Introduction -- 5.1.1 Context -- 5.1.2 Ideas and Methods -- 5.1.3 Application -- 5.2 Energy and Reaction Force -- 5.2.1 The Reaction Force Analysis (RFA) -- 5.2.2 RFA‐Based Energy Decomposition -- 5.2.3 Marcus Potential Energy Function -- 5.2.4 Marcus RFA -- 5.3 Electronic Activity Along a Reaction Coordinate -- 5.3.1 Chemical Potential, Hardness, and Electrophilicity Index -- 5.3.2 The Reaction Electronic Flux (REF).5.3.2.1 Physical Decomposition of REF -- 5.3.2.2 Chemical Decomposition of REF -- 5.4 An Application: the Formation of Aminoacetonitrile -- 5.4.1 Energetic Analysis -- 5.4.2 Reaction Mechanisms -- 5.5 Conclusions -- Acknowledgments -- References -- Chapter 6 A Perspective on the So‐Called Dual Descriptor -- 6.1 Introduction: Conceptual DFT -- 6.2 The Dual Descriptor: Fundamental Aspects -- 6.2.1 Initial Formulation -- 6.2.2 Alternative Formulations -- 6.2.2.1 Derivative Formulations -- 6.2.2.2 Link with Frontier Molecular Orbital Theory -- 6.2.2.3 State‐Specific Development -- 6.2.2.4 MO Degeneracy -- 6.2.2.5 Quasi Degeneracy -- 6.2.2.6 Spin Polarization -- 6.2.2.7 Grand Canonical Ensemble Derivation -- 6.2.3 Real‐Space Partitioning -- 6.2.4 Dual Descriptor and Chemical Principles -- 6.2.4.1 Principle of Maximum Hardness -- 6.2.4.2 Local Hardness Descriptors -- 6.2.4.3 Local Electrophilicity and Nucleophilicity -- 6.2.4.4 Local Chemical Potential and Excited States Reactivity -- 6.3 Illustrations -- 6.3.1 Woodward Hoffmann Rules in Diels‐Alder Reactions -- 6.3.2 Perturbational MO Theory and Dual Descriptor -- 6.3.3 Markovnikov Rule -- 6.4 Conclusions -- References -- Chapter 7 Molecular Electrostatic Potentials: Significance and Applications -- 7.1 A Quick Review of Some Classical Physics -- 7.2 Molecular Electrostatic Potentials -- 7.3 The Electronic Density and the Electrostatic Potential -- 7.4 Characterization of Molecular Electrostatic Potentials -- 7.5 Molecular Reactivity -- 7.6 Some Applications of Electrostatic Potentials to Molecular Reactivity -- 7.6.1 σ‐Hole and π‐Hole Interactions -- 7.6.2 Hydrogen Bonding: A σ‐Hole Interaction -- 7.6.3 Interaction Energies -- 7.6.4 Close Contacts and Interaction Sites -- 7.6.5 Biological Recognition Interactions -- 7.6.6 Statistical Properties of Molecular Surface Electrostatic Potentials.7.7 Electrostatic Potentials at Nuclei -- 7.8 Discussion and Summary -- References -- Chapter 8 Chemical Reactivity Within the Spin‐Polarized Framework of Density Functional Theory -- 8.1 Introduction -- 8.2 The Spin‐Polarized Density Functional Theory as a Suitable Framework to Describe Both Charge and Spin Transfer Processes -- 8.3 Practical Applications of SP‐DFT Indicators -- 8.4 Concluding Remarks and Perspectives -- Acknowledgements -- References -- Chapter 9 Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View -- 9.1 Introduction -- 9.2 Theory -- 9.2.1 Concept of Electronegativity, Chemical Hardness, and Chemical Binding -- 9.2.1.1 Electronegativity and Hardness -- 9.2.1.2 Interatomic Charge Transfer in Molecular Systems -- 9.2.1.3 Concept of Chemical Potential and Hardness for the Bond Region -- 9.2.1.4 Spin‐Polarized Generalization of Chemical Potential and Hardness -- 9.2.1.5 Charge Equilibriation Methods: Split Charge Models and Models with Correct Dissociation Limits -- 9.2.1.6 Density Functional Perturbation Approach: A Coarse Graining Procedure -- 9.2.1.7 Atomic Charge Dipole Model for Interatomic Perturbation and Response Properties -- 9.2.1.8 Force Field Generation in Molecular Dynamics Simulation -- 9.3 Perspective on Model Building for Chemical Binding and Reactivity -- 9.4 Concluding Remarks -- Acknowledgements -- References -- Chapter 10 Softness Kernel and Nonlinear Electronic Responses -- 10.1 Introduction -- 10.2 Linear and Nonlinear Electronic Responses -- 10.2.1 Linear Response Theory -- 10.2.1.1 Ground‐State -- 10.2.1.2 Linear Responses -- 10.2.2 Nonlinear Responses and the Softness Kernel -- 10.2.3 Eigenmodes of Reactivity -- 10.3 One‐Dimensional Confined Quantum Gas: Analytical Results from a Model Functional -- 10.4 Conclusion -- References.Chapter 11 Conceptual Density Functional Theory in the Grand Canonical Ensemble -- 11.1 Introduction -- 11.2 Fundamental Equations for Chemical Reactivity -- 11.3 Temperature‐Dependent Response Functions -- 11.4 Local Counterpart of a Global Descriptor and Non‐Local Counterpart of a Local Descriptor -- 11.5 Concluding Remarks -- Acknowledgements -- References -- Chapter 12 Effect of Confinement on the Optical Response Properties of Molecules -- 12.1 Introduction -- 12.2 Electronic Contributions to Longitudinal Electric‐Dipole Properties of Atomic and Molecular Systems Embedded in Harmonic Oscillator Potential -- 12.3 Vibrational Contributions to Longitudinal Electric‐Dipole Properties of Spatially Confined Molecular Systems -- 12.4 Two‐Photon Absorption in Spatial Confinement -- 12.5 Conclusions -- References -- Chapter 13 A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules -- 13.1 Introduction -- 13.2 Computational Details -- 13.3 Results and Discussion -- 13.3.1 Changes in Structure -- 13.3.2 Changes in Interaction Energy -- 13.3.3 Changes in Bonding Energy -- 13.3.4 Changes in Energy Components -- 13.3.5 Changes in Noncovalent Interactions -- 13.3.6 Changes in Information‐Theoretic Quantities -- 13.3.7 Changes in Spectroscopy -- 13.3.8 Changes in Reactivity -- 13.4 Conclusions -- Acknowledgments -- References -- Chapter 14 Confinement Induced Chemical Bonding: Case of Noble Gases -- 14.1 Introduction -- 14.2 Computational Details and Theoretical Background -- 14.3 The Bonding in He@C10H16: A Debate -- 14.4 Confinement Inducing Chemical Bond Between Two Ngs -- 14.5 XNgY Insertion Molecule: Confinement in One Direction -- 14.6 Conclusions -- Acknowledgements -- References -- Chapter 15 Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties -- 15.1 Introduction.15.2 Geometrical Changes in Small Molecules Under Spherical and Cylindrical Confinement.Reactivity (Chemistry)Electronic books.Reactivity (Chemistry)541.39Chattaraj Pratim KumarChakraborty DebduttaMiAaPQMiAaPQMiAaPQBOOK9910555179703321Chemical Reactivity in Confined Systems2817423UNINA03387nam 2200601 a 450 991097173300332120230803025943.097815933271941593327196(CKB)2670000000355739(EBL)1164444(SSID)ssj0000872186(PQKBManifestationID)12308705(PQKBTitleCode)TC0000872186(PQKBWorkID)10830671(PQKB)10315105(MiAaPQ)EBC1164444(Au-PeEL)EBL1164444(CaPaEBR)ebr10695514(OCoLC)843639792(Perlego)1974946(EXLCZ)99267000000035573920130118d2013 uy 0engurcn|||||||||txtccrSecond-generation Korean Americans the struggle for full inclusion /Dae Young KimEl Paso LFB Scholarly Pub. LLC20131 online resource (229 p.)New Americans : recent immigration and American societyDescription based upon print version of record.9781593325992 1593325991 Includes bibliographical references and index.CONTENTS; Acknowledgments; Chapter One: Introduction; Chapter Two: ""Harvard, Harvard, Harvard!"": The Pursuit of Elite High Schools and Colleges; Chapter Three: ""Not a Deli. That's Too Hard."": From Korean Immigrant Small Businesses to Professional Occupations; Chapter Four: ""They Know Only Three Careers-Medicine, Law, and Engineering."": Second-Generation Job Search and Work Experience; Chapter Five: ""You Drive Anywhere West of Pennsylvania ... and People Stare."": Racial Othering and Its Impact on Second-Generation IdentitiesChapter Six: ""He Just Avoids Korean Americns Like the Plague."": Second-Generation Responses to Racialization Chapter Seven: ""Politicians, It's All Talk and No Action."": The Struggle for Political Integration; Chapter Eight: Conclusion: The Making of Ethnic and Pan-ethnic Identities; Appendix A: Binary logistic regression - education; Appendix B: Korean American self-employment and occupation; Appendix C: Binary logistic regression - politics; References; IndexKim argues that educational and occupational success for groups in the racial middle such as Korean and Asian Americans does not necessarily translate into further integration in other sectors of American society. Educational and professional accomplishments, while accelerating integration and acceptance, can be accompanied by exclusion in other sectors of society. Thus, Korean and Asian Americans may experience rapid intergenerational upward mobility and integration, but still be subject racialization and exclusion. This challenges the assimilation paradigm that immigrants and their childrenNew Americans (LFB Scholarly Publishing LLC)Korean AmericansChildren of immigrantsUnited StatesKorean Americans.Children of immigrants973/.04957Kim Dae Young1968-1803642MiAaPQMiAaPQMiAaPQBOOK9910971733003321Second-generation Korean Americans4351276UNINA