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

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.