期刊
ACCOUNTS OF CHEMICAL RESEARCH
卷 34, 期 4, 页码 273-281出版社
AMER CHEMICAL SOC
DOI: 10.1021/ar9901117
关键词
-
资金
- NIGMS NIH HHS [GM56207] Funding Source: Medline
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据