A tutorial for understanding chemical reactivity through the valence bond approach

Dandamudi Usharani; Wenzhen Lai; Chunsen Li; Hui Chen; David Danovich; Sason Shaik

doi:10.1039/c4cs00043a

A tutorial for understanding chemical reactivity through the valence bond approach

Dandamudi Usharani, Wenzhen Lai, Chunsen Li, Hui Chen, David Danovich, Sason Shaik^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Review article › peer-review

59 Scopus citations

Abstract

This is a tutorial on the usage of valence bond (VB) diagrams for understanding chemical reactivity in general, and hydrogen atom transfer (HAT) reactivity in particular. The tutorial instructs the reader how to construct the VB diagrams and how to estimate HAT barriers from raw data, starting with the simplest reaction H + H₂ and going all the way to HAT in the enzyme cytochrome P450. Other reactions are treated as well, and some unifying principles are outlined. The tutorial projects the unity of reactivity treatments, following Coulson's dictum "give me insight, not numbers", albeit with its modern twist: giving numbers and insight. This journal is

Original language	English
Pages (from-to)	4968-4988
Number of pages	21
Journal	Chemical Society Reviews
Volume	43
Issue number	14
DOIs	https://doi.org/10.1039/c4cs00043a
State	Published - 21 Jul 2014

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AU - Danovich, David

AU - Shaik, Sason

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A tutorial for understanding chemical reactivity through the valence bond approach

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