TY - JOUR
T1 - Theoretical analysis of the oxidation potentials of organic electrolyte solvents
AU - Okoshi, Masaki
AU - Ishikawa, Atsushi
AU - Kawamura, Yoshiumi
AU - Nakai, Hiromi
N1 - Publisher Copyright:
© 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. © 2015 The Electrochemical Society.
PY - 2015
Y1 - 2015
N2 - 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.
AB - 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.
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U2 - 10.1149/2.0051509eel
DO - 10.1149/2.0051509eel
M3 - Article
AN - SCOPUS:84937433002
SN - 2162-8726
VL - 4
SP - A103-A105
JO - ECS Electrochemistry Letters
JF - ECS Electrochemistry Letters
IS - 9
ER -