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极性和非极性环境中的电子转移速率：对马库斯理论的推广，以有效处理隧穿效应

Electron Transfer Rates in Polar and Non-Polar Environments: a Generalization of Marcus' Theory to Include an Effective Treatment of Tunneling Effects.

作者信息

Leo Anna, Peluso Andrea

机构信息

Dipartimento di Chimica e Biologia Università di Salerno, I-84084 Fisciano, Salerno Italy.

出版信息

J Phys Chem Lett. 2022 Oct 6;13(39):9148-9155. doi: 10.1021/acs.jpclett.2c02343. Epub 2022 Sep 27.

DOI:10.1021/acs.jpclett.2c02343
PMID:36166392
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9549518/
Abstract

A multistep kinetic model in which solvent motion is treated in the framework of Marcus theory and the rates of the elementary electron transfer step are evaluated at full quantum mechanical level is proposed and applied to the calculation of the rates of intramolecular electron transfer reactions in rigidly spaced D-Br-A (D = 1,1'-biphenyl radical anion, Br = androstane) compounds, for five acceptors (A) in three organic solvents with different polarity. The calculated rates agree well with experimental ones, and their temperature dependence is almost quantitatively reproduced.

摘要

提出了一种多步动力学模型，其中溶剂运动在马库斯理论框架内处理，基元电子转移步骤的速率在完全量子力学水平上进行评估，并将其应用于计算刚性间隔的D-Br-A（D = 1,1'-联苯自由基阴离子，Br = 雄甾烷）化合物中分子内电子转移反应的速率，该反应涉及三种不同极性有机溶剂中的五种受体（A）。计算得到的速率与实验值吻合良好，并且几乎定量地再现了它们的温度依赖性。

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