Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 1, Pages 21-26Publisher
WILEY
DOI: 10.1002/jcc.23100
Keywords
pKa value; SHE potential; PCM; redox potential; Gibbs energy of proton
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Funding
- Japan Society for the Promotion of the Science (JSPS) [22000009, 22685003, 23350064]
- Grants-in-Aid for Scientific Research [24108721, 11J06630, 25104716, 22000009, 22685003] Funding Source: KAKEN
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The standard hydrogen electrode (SHE) potential in aqueous solution was evaluated with new computational procedure that provides the Gibbs energy of a proton in aqueous solution from the experimental pKa value and the Gibbs energy change by deprotonation reactions of several neutral alcohol molecules. With our computational scheme, the CCSD(T)/aug-cc-pVDZ method provides the SHE potential of 4.52 V, which is almost the same as the experimental SHE potential. This scheme also reproduces well the redox potentials of several typical reactions within almost 0.1 V. B3LYP also gives excellent redox potentials of the same reactions with almost the same accuracy with our new computational scheme. (C) 2012 Wiley Periodicals, Inc.
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