The Chemical Bond II : 100 Years Old and Getting Stronger / / edited by D. Michael P. Mingos

• Pubblicazione: Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016
• Edizione: 1st ed. 2016.
• Descrizione fisica: 1 online resource (VII, 267 p.)
• Disciplina: 541.224
• Soggetto topico: Inorganic chemistry; Chemistry, Physical and theoretical; Physical chemistry; Inorganic Chemistry; Theoretical and Computational Chemistry; Physical Chemistry
• Persona (resp. second.): MingosD. M. P. <1944->
• Note generali: Includes index.
• Nota di contenuto: Intro -- Preface -- Contents -- Lewis and Kossel´s Legacy: Structure and Bonding in Main-Group Compounds -- 1 Introduction: The Contributions of G. N. Lewis, W. Kossel, and I. Langmuir from 1916 to 1923 -- 2 Structure and Bonding in Crystalline Alkali Metal Halides -- 2.1 Structure and Bonding in Gaseous, Monomeric Alkali Metal Halides -- 3 The Dihalides of the Group 2 and Group 12 Metals: From Ionic to Polar Covalent Bonding -- 3.1 Structures and Bonding in the Solid State -- 3.2 The Electrical Conductivities of Molten Dichlorides -- 3.3 Structure and Bonding in the Gaseous Monomers -- 4 Ionic Radii -- 4.1 Atomic Radii from Unit Cell Dimensions -- 4.2 Topological Analyses of Charge Densities in Ionic Crystals and ``Crystal Radii´´ -- 5 Electronegativity and Electronegativity Coefficients -- 6 Covalent Compounds: Bond Distances and Coordination Geometries -- 6.1 The Crystal Structures of the Group 14 Elements -- 6.2 Standard Tetrahedral Bond Radii -- 6.3 Covalent Radii -- 6.4 Coordination Geometries and sp Hybrid Atomic Orbitals -- 6.5 Coordination Geometries and Electron Counts -- 6.6 Inductive Effects on Bond Distances and Bond Energies -- 7 Coordination Compounds and Electron Donor-Acceptor Bonds -- 7.1 Werner´s Model for the Structures of Complex Salts of Transition Metals -- 7.2 Coordinate Links and Electron Donor-Acceptor Bonds -- 7.3 The Difference Between Coordinate and Normal Covalent Bonds: Amine Borane and Ethane -- 7.4 Aminoborane and Dative pi-Bonding -- 7.5 Coordination Compounds of Aluminum -- 7.6 Aluminum Amides, Aluminum Imides, and Aluminum Nitride: Al-N Bonds with Partial Dative Character -- 7.7 Some Coordination Compounds of Zinc and Silicon -- 7.8 Anionic Complexes -- 8 Lewis-Valent and Subvalent Chlorides of the Group 13 and 14 Elements -- 8.1 The Inert Electron Pair. ; 8.2 The Polar Covalent Chlorides of the Group 12 Metals -- 8.3 The Group 13 Element Chlorides -- 8.4 The Group 14 Element Chlorides -- 9 Compounds of Hypervalent Main-Group Elements -- 9.1 The Structures of Hypervalent Compounds of Phosphorus -- 9.2 The Structures of Hypervalent Compounds of Sulfur -- 9.3 Hypervalent Compounds of Group 17 Elements -- 9.4 Hypervalent Compounds of Xenon -- 9.5 Nitrogen Oxides and Related Compounds -- 9.6 d-Orbitals or Not: Ab Initio Calculations and Electron Density Studies -- 10 Concluding Remarks -- 10.1 Electron Pairs and Electron Octets -- References -- Quantum Chemical Topology -- 1 Chemical Bonding Is Alive -- 2 The Roots of the Chemical Bond -- 3 Lewis -- 4 The Electron Density -- 5 The Topological Atom -- 6 The Nature of the Topological Partitioning -- 7 The Quantum Atom -- 8 The Bond Critical Point (BCP) -- 9 Interacting Quantum Atoms (IQA) -- 10 Applying IQA to Homonuclear Diatomics -- 11 Bond Order -- 12 Interatomic Exchange Energies (VxAB) in Some Simple Molecules -- 13 The Laplacian of the Electron Density: The Atomic L-Graph -- 14 Atomic Charges -- 15 Conclusion -- References -- Electron Pairs in Position Space -- 1 Introduction -- 2 Short Survey on Localizability -- 2.1 Event Probabilities and Loges -- 2.2 Correlation of Electronic Motion -- 2.3 Fermi Hole Mobility Function -- 2.4 Correction Term for Kinetic Energy Density -- 2.5 Electron Localization Function of Becke and Edgecombe -- 2.5.1 Interpretation of Dobson -- 2.6 Electron Localization Function of Savin -- 2.7 Variations on ELF -- 2.7.1 Removing the Orbital Dependency -- 2.7.2 Consideration of Wave Function Representation -- 2.7.3 ELF for Separate Contributions -- 2.8 Localized Orbital Locator -- 2.9 Probability Distributions and Maximal Probability Domains -- 2.10 Integrals of Pair Density -- 2.11 Electron Pair Localization Function. ; 2.12 Measure of Covariance -- 3 Some Remarks to ELF -- 3.1 ELF Does Not Mirror Pauli Repulsion -- 3.2 Uniform Electron Gas Calibration -- 3.3 Calculations with Pseudopotentials -- 3.4 Differences of ELF Values -- 3.5 ELF for Correlated Wave Functions -- 4 Electron Localizability Indicator -- 4.1 From Continuous to Discrete -- 4.1.1 One-Dimensional Space -- 4.1.2 Compactness and Locality of Effects -- 4.1.3 Compact Space Partitioning Around an Atom -- 4.2 omega-Restricted Space Partitioning -- 4.2.1 1-Particle Control Function -- 4.2.2 2-Particle Control Function -- 4.3 From Discrete to Quasi-continuous -- 4.4 The Electron Localizability Indicator -- 4.4.1 ELI-D and ELI-q -- 4.4.2 ELI-D or ELI-q? -- 4.5 ELI for Ionic Bond -- 4.6 ELI for Covalent Bond -- 4.6.1 The C3H6 Molecule -- 5 Conclusions -- References -- New Landscape of Electron-Pair Bonding: Covalent, Ionic, and Charge-Shift Bonds -- 1 Introduction -- 2 The Development of the Notion of Electron-Pair Bonding -- 3 The Valence Bond Description of the Two-Electron Bond -- 3.1 The Pauling Covalent-Ionic Superposition Scheme of the Two-Electron Bond -- 3.2 Limitations of the Pauling Scheme -- 4 A Modern VB Perspective of the Two-Electron Bond -- 5 Characterization of CSB by Other Theoretical Methods -- 5.1 VB Characterization of Bond Types -- 5.2 ELF and AIM Characterization of Bond Types -- 5.2.1 ELF Characterization of Bond Types -- 5.2.2 AIM Characterization of Bond Types -- 6 Common Trends of Bond Types Revealed by VB, AIM, and ELF -- 6.1 Common Conclusions in VB and AIM Analyses of Bonds -- 6.2 Common Conclusions in VB and ELF Analyses of Bonds -- 6.3 Common Conclusions in VB, ELF, and AIM Analyses of Bonds -- 6.4 The Three Bonding Families -- 7 How Does MO Theory Reveal CSB? -- 8 Physical Origins of CSB -- 8.1 CSB and Atomic Size -- 8.2 The Pauli Repulsion Pressure as a Driving Force for CSB. ; Textbox -- 9 Trends in Electron-Pair Bonds -- 10 Additional Factors of CSB -- 11 Transforming Covalent Bonds to CSBs by Substitution -- 12 Experimental Manifestations of CS Bonding -- 12.1 Evidence for CSB from Electron Density Measurements -- 12.2 Atom Transfer Reactivity as Means of Experimental Quantification of Charge-Shift Resonance Energies -- 12.3 Mechanistic Impacts of CSB in the Ionic Chemistry of Silicon in Condensed Phases -- 13 CSB and Electron-Rich Hypervalent Molecules -- 13.1 Hypervalency of Noble Gas and Isoelectronic Groups -- 13.2 Pentacoordinated Silicon Compounds and Low-Barrier Hydrogen Bonds -- 14 Scope and Territory of CS Bonding and Concluding Remarks -- References -- The Relevance of the ELF Topological Approach to the Lewis, Kossel, and Langmuir Bond Model -- 1 The Interpretation of Footprints Yields to Understand the Matter -- 2 Electronic Domains in Quantum Mechanics -- 3 The ELF Basins -- 3.1 Nomenclature -- 3.2 Localization Domains -- 4 The Properties of the ELF Basins -- 4.1 The ELF Population Analysis -- 5 The ELF Basins and the Molecular Geometry -- 5.1 Arrangement of the Basins and VSEPR Rules -- 5.2 Molecular Deformations: Reactivity and Reaction Mechanisms -- 6 Characterization of the Bonding -- 7 A Useful Tool to Explain Chemistry -- Appendix A: Density of Probability Functions -- Appendix B: Statistical Population Analysis for Nonoverlapping Partition -- Appendix C: Mathematical Glossary -- Dynamical System -- Critical Points -- Domain -- Computational Details -- References -- Comparison of the Cr-Cr Quadruple and Quintuple Bonding Mechanisms -- 1 Introduction -- 2 The History of Multiple Bonding -- 3 Variability of the Cr-Cr Distances and Pyramidality Effect -- 4 Representative MO Diagrams for Cr-Cr Multiple Bonds -- 5 Quadruple vs. Quintuple Cr-Cr Bonds -- 6 A Close-Up on the Molecular Orbitals -- 7 Conclusions. ; 8 Computational Details -- References -- Index.
• Sommario/riassunto: Arne Haaland and Mats Tilset--Lewis and Kossel’s Legacy: Structure and Bonding in Main-Group Compounds Paul L.A. Popelier--Quantum Chemical Topology M. Kohout--Electron Pairs in Position Space Sason Shaik, David Danovich, Benoit Braida, Wei Wu, and Philippe C. Hiberty--New Landscape of Electron-Pair Bonding: Covalent, Ionic, and Charge-Shift Bonds Bernard Silvi--The Relevance of the ELF Topological Approach to the Lewis, Kossel, and Langmuir Bond Model Andrés Falceto and Santiago Alvarez--Comparison of the Cr–Cr Quadruple and Quintuple Bonding Mechanisms.
• Titolo autorizzato: The Chemical Bond II
• ISBN: 3-319-33522-7
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910254047303321
• Lo trovi qui: Univ. Federico II
• Serie: Structure and Bonding, . 0081-5993 ; ; 170