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Issue 14, 2014
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A tutorial for understanding chemical reactivity through the valence bond approach

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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.

Graphical abstract: A tutorial for understanding chemical reactivity through the valence bond approach

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Publication details

The article was received on 23 Jan 2014 and first published on 08 Apr 2014


Article type: Tutorial Review
DOI: 10.1039/C4CS00043A
Author version available: Download Author version (PDF)
Citation: Chem. Soc. Rev., 2014,43, 4968-4988
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    A tutorial for understanding chemical reactivity through the valence bond approach

    D. Usharani, W. Lai, C. Li, H. Chen, D. Danovich and S. Shaik, Chem. Soc. Rev., 2014, 43, 4968
    DOI: 10.1039/C4CS00043A

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