Solvation enthalpies of the proton and electron in polar and non-polar solvents

Abstract

The importance of the proton and electron transfer processes in solution is well-known. Nonetheless, there is still no systematic theoretical study on the proton and electron solvation enthalpies. We investigated the solvation enthalpies of the proton and electron in different solvents of various polarities (water, DMSO, acetonitrile, methanol, ethanol, acetone, aniline, benzene, and penthylethanoate) using the SMD solvation model. All calculations were performed at the B3LYP-D2 and M052-X levels of theory with 6-311++G(d,p) basis set. On the basis of our calculations, it was found that the B3LYP-D2 and M05-2X functionals provide similar solvation enthalpies for the proton. Also, the results obtained for the proton solvation enthalpies are in good agreement with the published results. On the other hand, the electron solvation enthalpies calculated by means of B3LYP-D2, and especially using M05-2X, are significantly different from the reported results.