Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 2, Pages 369-376Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp508308y
Keywords
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Funding
- JSPS [26102525, 25104716, 26107004, 23350064]
- Japan Society for the Promotion of the Science (JSPS)
- Grants-in-Aid for Scientific Research [25104716, 23350064, 26107004, 26810012, 26410093, 26102525] Funding Source: KAKEN
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We computationally evaluated the standard hydrogen electrode (SHE) potential in aqueous phase and the Gibbs energy of a proton from the experimental pK(a) values of alcohol molecules. From the golden standard CCSD(T)/aug-cc-pVTZ level calculation, we estimated the SHE potential as 4.48 V, which is very close to the IUPAC-recommended experimental value of 4.44 V. As applications to the Gaussian-3 (G3) methods, which also reproduce the golden standard level calculations, we computed various pK(a) values and redox potentials for a vitamin series. For vitamin C, we support the experimental result of +0.35 V and predict the pKa value of d-ascorbic acid to be 3.7-3.9. Using a model molecule for nicotinamide adenine dinucleotide (NAD), we reproduced the redox potential and determined the order of the proton/electron addition, based on both the proton affinity and redox potential.
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