马库斯理论
电子转移
分子内力
化学
极地的
量子隧道
量子
化学物理
计算化学
电子
离子
一般化
传输(计算)
极性(国际关系)
溶剂效应
溶剂
光化学
反应速率常数
量子力学
物理
动力学
立体化学
有机化学
数学
数学分析
并行计算
细胞
生物化学
计算机科学
作者
Anna Leo,Andrea Peluso
标识
DOI:10.1021/acs.jpclett.2c02343
摘要
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.
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