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Title: Solvation enthalpies and Gibbs energies of the proton and electron - Influence of solvation models
Authors: Tošović, Jelena
Markovic, Svetlana
Milenkovic, Dejan
Marković, Zoran
Journal: Journal of the Serbian Society for Computational Mechanics
Issue Date: 1-Jan-2016
Abstract: A comprehensive examination of the solvation enthalpies and Gibbs energies of the proton and electron in twenty solvents of different polarities was carried. Eleven quantum mechanical methods were applied in conjunction with the 6-311++G(d,p) basis set and C-PCM solvation model. It was found that different methods produce consistent values for the solvation enthalpy and Gibbs energy of the proton in all solvents, while the corresponding values for the electron are mutually notably different. The fact that the Minnesota functionals often produced inconsistent solvation enthalpy and Gibbs energy values of the electron indicates their unreliable performance without the corresponding SMD solvation model, whereas other studied methods only slightly depend on solvation models. A comparison of the results of the present investigation to those obtained by employing SMD reveals that C-PCM produces slightly more negative (less positive) solvation enthalpies and Gibbs energies of the electron, and less negative values for the proton. These results are also in accord with the literature data where the IEF-PCM solvation model was used.
Type: Article
DOI: 10.5937/jsscm1602066T
ISSN: 18206530
SCOPUS: 85010460217
Appears in Collections:Faculty of Science, Kragujevac
Institute for Information Technologies, Kragujevac
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