Your browser doesn't support javascript.
loading
A tutorial for understanding chemical reactivity through the valence bond approach.
Usharani, Dandamudi; Lai, Wenzhen; Li, Chunsen; Chen, Hui; Danovich, David; Shaik, Sason.
Afiliação
  • Usharani D; Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel. sason@yfaat.ch.huji.ac.il.
Chem Soc Rev ; 43(14): 4968-88, 2014 Jul 21.
Article em En | MEDLINE | ID: mdl-24710199
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.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article