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
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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
Full paper in Portable Document Format: acs_0182.pdf
Acta Chimica Slovaca, Vol. 7, No. 1, 2014, pp. 31—33, DOI: 10.2478/acs-2014-0006