title: Solvation Energies of the Proton in Methanol.
abstract: pKa's, proton affinities, and proton dissociation free energies characterize numerous properties of drugs and the antioxidant activity of some chemical compounds. Even with a higher computational level of theory, the uncertainty in the proton solvation free energy limits the accuracy of these parameters. We investigated the thermochemistry of the solvation of the proton in methanol within the cluster-continuum model. The scheme used involves up to nine explicit methanol molecules, using the IEF-PCM and the strategy based on thermodynamic cycles. All computations were performed at B3LYP/6-31++G(dp) and M062X/6-31++G(dp) levels of theory. It comes out from our calculations that the functional M062X is better than B3LYP, on the evaluation of gas phase clustering energies of protonated methanol clusters, per methanol stabilization of neutral methanol clusters and solvation energies of the proton in methanol. The solvation free energy and enthalpy of the proton in methanol were obtained after converging the partial solvation free energy of the proton in methanol and the clustering free energy of protonated methanol clusters, as the cluster size increases. Finally, the recommended values for the solvation free energy and enthalpy of the proton in methanol are -257 and -252 kcal/mol, respectively.
authors.affiliation: University of Ngaoundere, Faculty of Science, P.O. Box 454, Ngaoundere, Cameroon.|Fundamental Physics Lab, Graduate Training Unit in Physics and Engineering Sciences, Faculty of Science, University of Douala, P.O. Box 24157, Douala, Cameroon.
authors.forename: Jean Jules
authors.initials: JJ
authors.lastname: Fifen
authors.affiliation: University of Ngaoundere, Faculty of Science, P.O. Box 454, Ngaoundere, Cameroon.|University of Maroua, P.O. Box 46, Maroua, Cameroon.
authors.forename: Mama
authors.initials: M
authors.lastname: Nsangou
authors.affiliation: Laboratoire de Spectroscopie Atomique et Moléculaire, Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire 1060, Tunis, Tunisia.
authors.forename: Zoubeida
authors.initials: Z
authors.lastname: Dhaouadi
authors.affiliation: Fundamental Physics Lab, Graduate Training Unit in Physics and Engineering Sciences, Faculty of Science, University of Douala, P.O. Box 24157, Douala, Cameroon.
authors.forename: Ousmanou
authors.initials: O
authors.lastname: Motapon
authors.affiliation: Laboratoire de Spectroscopie Atomique et Moléculaire, Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire 1060, Tunis, Tunisia.
authors.forename: Nejm-Eddine
authors.initials: NE
authors.lastname: Jaidane