Theoretical perspectives on proton-coupled electron transfer reactions

被引：374

作者：

Hammes-Schiffer, S ^{[1
]}

机构：

[1] Penn State Univ, Dept Chem, Davey Lab 152, University Pk, PA 16802 USA

来源：

ACCOUNTS OF CHEMICAL RESEARCH | 2001年 / 34卷 / 04期

关键词：

D O I：

10.1021/ar9901117

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This Account presents a theoretical formulation for proton-coupled electron transfer reactions. The active electrons and transferring protons are treated quantum mechanically, and the free energy surfaces are obtained as functions of collective solvent coordinates corresponding to the proton and electron transfer reactions. Rate expressions have been derived in the relevant limits, and methodology for including the dynamical effects of the solvent and protein has been developed. This theoretical framework allows predictions of rates, mechanisms, and kinetic isotope effects for proton-coupled electron transfer reactions.

引用

页码：273 / 281

页数：9

共 25 条

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