A Chemists Guide to Valence Bond Theory Insights into Chemical Bonding Reactivity and Excited States, 2nd Edition By Sason S. Shaik, David Danovich
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A Chemists Guide to Valence Bond Theory Insights into Chemical Bonding Reactivity and Excited States, 2nd Edition By Sason S. Shaik, David Danovich

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481
File size
12.56 MB
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About this ebook
A Chemist's Guide to Valence Bond Theory: Insights into Chemical Bonding, Reactivity, and Excited States (2nd Edition), written by Sason Shaik, David Danovich, and Philippe C. Hiberty, provides an updated, comprehensive look at both the theoretical foundations and modern computational applications of Valence Bond (VB) theory. [1, 2]
The book is structured to teach chemists how to think qualitatively using VB logic and how to execute quantitative VB calculations. [1, 2]
Key Topics Covered
  • Foundations and Formalism of VB Theory:
    • Writing and mathematically representing valence bond wave functions.
    • Managing overlaps between determinants and handling valence bond formalism using the exact Hamiltonian.
    • Mapping Molecular Orbital-Configuration Interaction (MO-CI) wave functions into traditional VB wave functions.
    • Addressing and re-evaluating historical, alleged "failures" of VB theory (such as the triplet ground state of dioxygen). [1, 2]
  • Chemical Bonding Paradigms (Expanded in the 2nd Edition):
    • In-depth analysis of traditional covalent and ionic bonds.
    • Advanced coverage of charge-shift bonds, where resonance energy dictates bond stability.
    • Deep dive into complex structures like triplet bond pairs. [1, 2]
  • Reactivity and Radical Chemistry:
    • Spin Hamiltonian valence bond theory and its practical applications to organic radicals, diradicals, and polyradicals.
    • Modeling reaction barriers, organic mechanisms, and transition states using VB logic. [1, 2, 3, 4]
  • Advanced Computational Methods & Excited States:
    • A dedicated, new chapter detailing the Breathing-Orbital VB (BOVB) method, incorporating dynamic correlation.
    • Application of advanced VB methods to molecular excited states and photochemistry.
    • Integration of recent method developments, including DFT-based VB methods and the inclusion of solvent effects via the Polarizable Continuum Model (PCM). [1, 2, 3]
  • Cross-Disciplinary Chemical Applications:
    • Hands-on bonding and reactivity problem sets spanning organic, inorganic/organometallic, and bioinorganic/biochemical reaction mechanisms.
    • Step-by-step practical guides for users, featuring input/output samples to help interpret modern ab initio VB software calculations. [1, 2, 3]

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Topics

9781394238798 9781394238811 Advanced Computational Methods & Excited States Chemical Bonding Paradigms Cross-Disciplinary Chemical Applications Foundations and Formalism of VB Theory Reactivity and Radical Chemistry Spin Hamiltonian valence bond theory
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