Literature DB >> 24710199

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

Dandamudi Usharani1, Wenzhen Lai, Chunsen Li, Hui Chen, David Danovich, Sason Shaik.   

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.

Entities:  

Year:  2014        PMID: 24710199     DOI: 10.1039/c4cs00043a

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN: 0306-0012            Impact factor:   54.564


  5 in total

1.  Ferryl protonation in oxoiron(IV) porphyrins and its role in oxygen transfer.

Authors:  Nicholas C Boaz; Seth R Bell; John T Groves
Journal:  J Am Chem Soc       Date:  2015-02-17       Impact factor: 15.419

2.  How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective.

Authors:  Thijs Stuyver; Frank De Proft; Paul Geerlings; Sason Shaik
Journal:  J Am Chem Soc       Date:  2020-05-19       Impact factor: 15.419

3.  How Oriented External Electric Fields Modulate Reactivity.

Authors:  Song Yu; Pascal Vermeeren; Trevor A Hamlin; F Matthias Bickelhaupt
Journal:  Chemistry       Date:  2021-01-21       Impact factor: 5.236

4.  Combined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of N-Dealkylation of N,N-Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant FeIV(O)(N4Py)(ClO4)2.

Authors:  Lili Yang; Xin Chen; Zexing Qu; Jiali Gao
Journal:  Front Chem       Date:  2018-09-10       Impact factor: 5.221

5.  Bimodal Evans-Polanyi Relationships in Hydrogen Atom Transfer from C(sp3)-H Bonds to the Cumyloxyl Radical. A Combined Time-Resolved Kinetic and Computational Study.

Authors:  Michela Salamone; Marco Galeotti; Eduardo Romero-Montalvo; Jeffrey A van Santen; Benjamin D Groff; James M Mayer; Gino A DiLabio; Massimo Bietti
Journal:  J Am Chem Soc       Date:  2021-07-26       Impact factor: 15.419

  5 in total

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