通过价电子键方法理解化学反应性的教程。
A tutorial for understanding chemical reactivity through the valence bond approach.
机构信息
Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel.
出版信息
Chem Soc Rev. 2014 Jul 21;43(14):4968-88. doi: 10.1039/c4cs00043a. Epub 2014 Apr 8.
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.
这是一篇关于使用价键（VB）图来理解一般化学反应性，特别是氢原子转移（HAT）反应性的教程。本教程指导读者如何构建 VB 图，以及如何从原始数据估算 HAT 势垒，从最简单的反应 H + H2 开始，一直到酶细胞色素 P450 中的 HAT。其他反应也被处理，并概述了一些统一的原则。本教程根据 Coulson 的格言“给我洞察力，而不是数字”，预测了反应性处理的统一性，尽管带有现代的扭曲：给出数字和洞察力。
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