<abstract xmlns="http://www.w3.org/1999/xhtml"> 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.</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.

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

Institute of Physical Chemistry and Chemical Physics, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37 Bratislava, Slovakia

Acta Chimica Slovaca

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.

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...

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

Publicado en línea: 27 may 2014

Páginas: 31 - 33

DOI: https://doi.org/10.2478/acs-2014-0006

Palabras clave
electron solvation enthalpy, solvent, DFT, IEF-PCM

© 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.

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

Publicado en línea: 27 may 2014

Páginas: 31 - 33

DOI: https://doi.org/10.2478/acs-2014-0006

Palabras claveelectron solvation enthalpy, solvent, DFT, IEF-PCM

© 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.

Palabras clave
electron solvation enthalpy, solvent, DFT, IEF-PCM