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,^a Wenzhen Lai,^b Chunsen Li,^cd Hui Chen,^e David Danovich^a and Sason Shaik*^a

* Corresponding authors

^a Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel
E-mail: sason@yfaat.ch.huji.ac.il

^b Department of Chemistry, Renmin University of China, Beijing, China

^c State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China

^d Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, Fujian 361005, China

^e Beijing National Laboratory for Molecular Sciences (BNLMS), CAS Key Laboratory of Photochemistry, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China

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 article is part of the themed collection: Applied Computational Chemistry

Supplementary files

Article information

DOI: https://doi.org/10.1039/C4CS00043A
Article type: Tutorial Review
Submitted: 23 Jan 2014
First published: 08 Apr 2014

Download Citation

Chem. Soc. Rev., 2014,43, 4968-4988

Author version available

Download author version (PDF)

Permissions

Request permissions

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Chemical Society Reviews

A tutorial for understanding chemical reactivity through the valence bond approach†

Abstract

Supplementary files

Article information

Download Citation

Author version available

Permissions

A tutorial for understanding chemical reactivity through the valence bond approach

Social activity

Search articles by author

Spotlight

Advertisements