Theoretical analysis of the oxidation potentials of organic electrolyte solvents
Theoretical analysis of the oxidation potentials of organic electrolyte solvents
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有机电解质溶剂氧化电位的理论分析
DOI：
10.1149/2.0051509eel
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
H. Nakai
中科院分区：
文献类型：
--
作者：
M. Okoshi;A. Ishikawa;Y. Kawamura;H. Nakai
本研究利用最近开发的高度可靠的溶剂化模型HSM，结合精确的量子化学方法，从理论上评估了各种溶剂的氧化势。结果与实验值吻合较好。溶剂的最高占据分子轨道和化学硬度的特征分析分别与氧化电位有定性和定量的相关性。
This study theoretically evaluated oxidation potentials of a wide variety of solvents, using the recently developed highly reliable solvation model, called HSM, combined with the accurate quantum chemical methods. Reasonable agreements with experimental values were observed. Analyses on the characteristics of the highest occupied molecular orbital and chemical hardness of solvents showed qualitative and quantitative correlations with oxidation potentials, respectively.