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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents
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Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents

机译：计算解决方案中的氧化还原电位：密度泛函理论作为氧化还原剂合理设计的工具

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摘要

High-level density functional theory in combination with a continuum solvation model was employed to compute standard redox potentials in solution phase for three different classes of electrochemically active molecules: small organic molecules, methallocenes, and M(bpy)_3~x (M = Fe, Ru, Os; x = +3, +2, +1, 0, -1). Excellent agreement with experimentally determined redox potentials is found with an average deviation of approixmaately 150 mV when four different solvents commonly in use for electrochemical measurements were included. To obtain quantitative agreement between theory and experiment, the use of a large basis set is crucial especially when the redox couple includes anionic species. Whereas the addition of diffuse functions improved the results notably, vibrational zero-point-energy corrections and addition of entropy effects are less important. The computational protocol for computing redox potentials in solution, which has been benchmarked, is a powerful and novel tool that will allow a molecular-level understanding of the features dictating the properties of redox-active species.
机译：采用高密度泛函理论结合连续溶剂化模型来计算溶液相中三类不同类型的电化学活性分子的标准氧化还原电势：有机小分子，甲基茂金属和M（bpy）_3〜x（M = Fe ，Ru，Os; x = +3，+2，+1，0，-1）。当包括通常用于电化学测量的四种不同溶剂时，发现与实验确定的氧化还原电势具有极好的一致性，平均偏差约为150 mV。为了获得理论和实验之间的定量一致性，使用大的基础集至关重要，尤其是当氧化还原对包含阴离子物质时。扩散函数的添加显着改善了结果，而振动零点能量校正和熵效应的添加则不那么重要。已被基准化的用于计算溶液中氧化还原电势的计算协议是一种功能强大且新颖的工具，可以从分子水平上了解决定氧化还原活性物种特性的特征。

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