Theoretical Analysis of the Oxidation Potentials of Organic Electrolyte Solvents

Abstract

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. © The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. [DOI: 10.1149/2.0051509eel] All rights reserved.