A chemist’s guide to valence bond theory 1st Edition by Sason Shaik, Philippe Hiberty 0470192585 9780470192580
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ISBN 10: 0470192585
ISBN 13: 9780470192580
Author: Sason S. Shaik, Philippe C. Hiberty
This reference on current VB theory and applications presents a practical system that can be applied to a variety of chemical problems in a uniform manner. After explaining basic VB theory, it discusses VB applications to bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions. With a guide for performing VB calculations, exercises and answers, and numerous solved problems, this is the premier reference for practitioners and upper-level students.
Table of contents:
1 A Brief Story of Valence Bond Theory, Its Rivalry with Molecular Orbital Theory, Its Demise, and Resurgence
1.1 Roots of VB Theory
1.2 Origins of MO Theory and the Roots of VB–MO Rivalry
1.3 One Theory is Up the Other is Down
1.4 Mythical Failures of VB Theory: More Ground is Gained by MO Theory
1.5 Are the Failures of VB Theory Real?
1.5.1 The O2 Failure
1.5.2 The C4H4 Failure
1.5.3 The C5H5+ Failure
1.5.4 The Failure Associated with the Photoelectron Spectroscopy of CH4
1.6 Valence Bond is a Legitimate Theory Alongside Molecular Orbital Theory
1.7 Modern VB Theory: Valence Bond Theory is Coming of Age
2 A Brief Tour Through Some Valence Bond Outputs and Terminology
2.1 Valence Bond Output for the H2 Molecule
2.2 Valence Bond Mixing Diagrams
2.3 Valence Bond Output for the HF Molecule
3 Basic Valence Bond Theory
3.1 Writing and Representing Valence Bond Wave Functions
3.1.1 VB Wave Functions with Localized Atomic Orbitals
3.1.2 Valence Bond Wave Functions with Semilocalized AOs
3.1.3 Valence Bond Wave Functions with Fragment Orbitals
3.1.4 Writing Valence Bond Wave Functions Beyond the 2e/2c Case
3.1.5 Pictorial Representation of Valence Bond Wave Functions by Bond Diagrams
3.2 Overlaps between Determinants
3.3 Valence Bond Formalism Using the Exact Hamiltonian
3.3.1 Purely Covalent Singlet and Triplet Repulsive States
3.3.2 Configuration Interaction Involving Ionic Terms
3.4 Valence Bond Formalism Using an Effective Hamiltonian
3.5 Some Simple Formulas for Elementary Interactions
3.5.1 The Two-Electron Bond
3.5.2 Repulsive Interactions in Valence Bond Theory
3.5.3 Mixing of Degenerate Valence Bond Structures
3.5.4 Nonbonding Interactions in Valence Bond Theory
3.6 Structural Coefficients and Weights of Valence Bond Wave Functions
3.7 Bridges between Molecular Orbital and Valence Bond Theories
3.7.1 Comparison of Qualitative Valence Bond and Molecular Orbital Theories
3.7.2 The Relationship between Molecular Orbital and Valence Bond Wave Functions
3.7.3 Localized Bond Orbitals: A Pictorial Bridge between Molecular Orbital and Valence Bond Wave Functions
Appendix
3.A.1 Normalization Constants, Energies, Overlaps, and Matrix Elements of Valence Bond Wave Functions
3.A.1.1 Energy and Self-Overlap of an Atomic Orbital- Based Determinant
3.A.1.2 Hamiltonian Matrix Elements and Overlaps between Atomic Orbital-Based Determinants
3.A.2 Simple Guidelines for Valence Bond Mixing
Exercises
Answers
4 Mapping Molecular Orbital—Configuration Interaction to Valence Bond Wave Functions
4.1 Generating a Set of Valence Bond Structures
4.2 Mapping a Molecular Orbital–Configuration Interaction Wave Function into a Valence Bond Wave Function
4.2.1 Expansion of Molecular Orbital Determinants in Terms of Atomic Orbital Determinants
4.2.2 Projecting the Molecular Orbital–Configuration Interaction Wave Function Onto the Rumer Basis of Valence Bond Structures
4.2.3 An Example: The Hartree–Fock Wave Function of Butadiene
4.3 Using Half-Determinants to Calculate Overlaps between Valence Bond Structures
Exercises
Answers
5 Are the ‘‘Failures’’ of Valence Bond Theory Real?
5.1 Introduction
5.2 The Triplet Ground State of Dioxygen
5.3 Aromaticity–Antiaromaticity in Ionic Rings CnHn+/-
5.4 Aromaticity/Antiaromaticity in Neutral Rings
5.5 The Valence Ionization Spectrum of CH4
5.6 The Valence Ionization Spectrum of H2O and the ‘‘Rabbit-Ear’’ Lone Pairs
5.7 A Summary
Exercises
Answers
6 Valence Bond Diagrams for Chemical Reactivity
6.1 Introduction
6.2 Two Archetypal Valence Bond Diagrams
6.3 The Valence Bond State Correlation Diagram Model and Its General Outlook on Reactivity
6.4 Construction of Valence Bond State Correlation Diagrams for Elementary Processes
6.4.1 Valence Bond State Correlation Diagrams for Radical Exchange Reactions
6.4.2 Valence Bond State Correlation Diagrams for Reactions between Nucleophiles and Electrophiles
6.4.3 Generalization of Valence Bond State Correlation Diagrams for Reactions Involving Reorganization of Covalent Bonds
6.5 Barrier Expressions Based on the Valence Bond State Correlation Diagram Model
6.5.1 Some Guidelines for Quantitative Applications of the Valence Bond State Correlation Diagram Model
6.6 Making Qualitative Reactivity Predictions with the Valence Bond State Correlation Diagram
6.6.1 Reactivity Trends in Radical Exchange Reactions
6.6.2 Reactivity Trends in Allowed and Forbidden Reactions
6.6.3 Reactivity Trends in Oxidative–Addition Reactions
6.6.4 Reactivity Trends in Reactions between Nucleophiles and Electrophiles
6.6.5 Chemical Significance of the f Factor
6.6.6 Making Stereochemical Predictions with the VBSCD Model
6.6.7 Predicting Transition State Structures with the Valence Bond State Correlation Diagram Model
6.6.8 Trends in Transition State Resonance Energies
6.7 Valence Bond Configuration Mixing Diagrams: General Features
6.8 Valence Bond Configuration Mixing Diagram with Ionic Intermediate Curves
6.8.1 Valence Bond Configuration Mixing Diagrams for Proton-Transfer Processes
6.8.2 Insights from Valence Bond Configuration Mixing Diagrams: One Electron Less–One Electron More
6.8.3 Nucleophilic Substitution on Silicon: Stable Hypercoordinated Species
6.9 Valence Bond Configuration Mixing Diagram with Intermediates Nascent from ‘‘Foreign States’’
6.9.1 The Mechanism of Nucleophilic Substitution of Esters
6.9.2 The SRN2 and SRN2c Mechanisms
6.10 Valence Bond State Correlation Diagram: A General Model for Electronic Delocalization in Clusters
6.10.1 What is the Driving Force for the D6h Geometry of Benzene, σ or π?
6.11 Valence Bond State Correlation Diagram: Application to Photochemical Reactivity
6.11.1 Photoreactivity in 3e/3c Reactions
6.11.2 Photoreactivity in 4e/3c Reactions
6.12 A Summary
Exercises
Answers
7 Using Valence Bond Theory to Compute and Conceptualize Excited States
7.1 Excited States of a Single Bond
7.2 Excited States of Molecules with Conjugated Bonds
7.2.1 Use of Molecular Symmetry to Generate Covalent Excited States Based on Valence Bond Theory
7.2.2 Covalent Excited States of Polyenes
7.3 A Summary
Exercises
Answers
8 Spin Hamiltonian Valence Bond Theory and its Applications to Organic Radicals, Diradicals, and Polyradicals
8.1 A Topological Semiempirical Hamiltonian
8.2 Applications
8.2.1 Ground States of Polyenes and Hund’s Rule Violations
8.2.2 Spin Distribution in Alternant Radicals
8.2.3 Relative Stabilities of Polyenes
8.2.4 Extending Ovchinnikov’s Rule to Search for Bistable Hydrocarbons
8.3 A Summary
Exercises
Answers
9 Currently Available Ab Initio Valence Bond Computational Methods and their Principles
9.1 Introduction
9.2 Valence Bond Methods Based on Semilocalized Orbitals
9.2.1 The Generalized Valence Bond Method
9.2.2 The Spin-Coupled Valence Bond Method
9.2.3 The CASVB Method
9.2.4 The Generalized Resonating Valence Bond Method
9.2.5 Multiconfiguration Valence Bond Methods with Optimized Orbitals
9.3 Valence Bond Methods Based on Localized Orbitals
9.3.1 Valence Bond Self-Consistent Field Method with Localized Orbitals
9.3.2 The Breathing-Orbital Valence Bond Method
9.3.3 The Valence Bond Configuration Interaction Method
9.4 Methods for Getting Valence Bond Quantities from Molecular Orbital-Based Procedures
9.4.1 Using Standard Molecular Orbital Software to Compute Single Valence Bond Structures or Determinants
9.4.2 The Block-Localized Wave Function and Related Methods
9.5 A Valence Bond Method with Polarizable Continuum Model
Appendix
9.A.1 Some Available Valence Bond Programs
9.A.1.1 The TURTLE Software
9.A.1.2 The XMVB Program
9.A.1.3 The CRUNCH Software
9.A.1.4 The VB2000 Software
9.A.2 Implementations of Valence Bond Methods in Standard Ab Initio Packages
10 Do Your Own Valence Bond Calculations—A Practical Guide
10.1 Introduction
10.2 Wave Functions and Energies for the Ground State of F2
10.2.1 GVB, SC, and VBSCF Methods
10.2.2 The BOVB
10.2.3 The VBCI Method
10.3 Valence Bond Calculations of Diabatic States and Resonance Energies
10.3.1 Definition of Diabatic States
10.3.2 Calculations of Meaningful Diabetic States
10.3.3 Resonance Energies
10.4 Comments on Calculations of VBSCDs and VBCMDs
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Tags: Sason Shaik, Philippe Hiberty