Acta Chimica Slovaca (ACS) publishes papers on fundamental and applied aspects of chemistry, biochemistry, chemical technology, chemical engineering and process control, biotechnology and food technology. Welcome are also topics which include chemical aspects of materials, physical chemistry and chemical physics, analytical chemistry, macromolecular chemistry and biomedical engineering.

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

Peter Škorňa *, Ján Rimarčík, Erik Klein

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

E-mail: *

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