Valence Bond Diagrams and Chemical Reactivity

Sason Shaik; David Danovich; Jyothish Joy; Philippe C. Hiberty

doi:10.1016/b978-0-12-821978-2.00002-7

Valence Bond Diagrams and Chemical Reactivity

Sason Shaik, David Danovich, Jyothish Joy, Philippe C. Hiberty

Institute of Chemistry

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

1 Scopus citations

Abstract

The chapter describes the construction of two valence bond (VB) diagrams, the VB state correlation diagram (VBSCD) and the VB configuration mixing diagram (VBCMD). These diagrams are then applied to understand and predict multifaceted issues of reactivity, selectivity, and mechanisms in thermal as well as photochemical reactions. The VBSCD model allows in principle to quantify the resonance energy of the transition state from kinetic data. As such, the chapter constitutes a didactic conceptual scheme that is amenable to teaching and at the same time it effectively abridges experimental and computational results, and enables one to make new predictions.

Original language	English
Title of host publication	Comprehensive Computational Chemistry, First Edition
Subtitle of host publication	Volume 1-4
Publisher	Elsevier
Pages	V1-683-V1-711
Volume	1
ISBN (Electronic)	9780128219782
DOIs	https://doi.org/10.1016/b978-0-12-821978-2.00002-7
State	Published - 1 Jan 2023

Bibliographical note

Publisher Copyright:
© 2023 Elsevier Inc. All rights reserved.

Keywords

Cycloadditions
Electrophile
Hydrogen-abstraction
Intermediates
Nucleophile
Oxidative additions
Promotion energies
Radical cation
Radical substitution
Reaction barriers
Reaction mechanisms
Transition state resonance energy
Transition states
Valence bond diagrams
VBCMD
VBSCD

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10.1016/b978-0-12-821978-2.00002-7

Cite this

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AB - The chapter describes the construction of two valence bond (VB) diagrams, the VB state correlation diagram (VBSCD) and the VB configuration mixing diagram (VBCMD). These diagrams are then applied to understand and predict multifaceted issues of reactivity, selectivity, and mechanisms in thermal as well as photochemical reactions. The VBSCD model allows in principle to quantify the resonance energy of the transition state from kinetic data. As such, the chapter constitutes a didactic conceptual scheme that is amenable to teaching and at the same time it effectively abridges experimental and computational results, and enables one to make new predictions.

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Valence Bond Diagrams and Chemical Reactivity

Abstract

Bibliographical note

Keywords

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