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Acta Chimica Slovaca

The Journal of Slovak University of Technology in Bratislava

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1337-978X
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Solvation enthalpies of the electron in polar and non-polar solvents: Theoretical study

Peter Škorňa
  • Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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/ Ján Rimarčík
  • Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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/ Erik Klein
  • Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia
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Published Online: 2014-05-27 | DOI: https://doi.org/10.2478/acs-2014-0006

Abstract

Although the electron transfer is a part of many important processes in biosystems that occur in the solution-phase, there is still no systematic theoretical study of the electron solvation enthalpies. The solvation enthalpies of the electron in different solvents of various polarities: benzene, toluene, acetone, methanol, ethanol, DMSO and water, are investigated. All calculations were performed by B3LYP, BHLYP and PBE approaches with aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ basis sets, using the Integral Equation Formalism Polarized Continuum Model (IEF-PCM). The calculations show that the B3LYP and PBE functionals provide similar results. With the exception of benzene, toluene and DMSO, the differences in values for all solvents are lower than 6 kJ mol-1. The BHLYP solvation enthalpies are higher by 20-25 kJ mol-1 than the B3LYP ones.

Keywords: electron solvation enthalpy; solvent; DFT; IEF-PCM

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About the article

Published Online: 2014-05-27

Published in Print: 2014-04-01


Citation Information: Acta Chimica Slovaca, ISSN (Online) 1337-978X, DOI: https://doi.org/10.2478/acs-2014-0006.

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© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava . This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 3.0

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