Microhydration of a benzoic acid molecule and its dissociation

摘要: Proton transfer from a benzoic acid molecule to solvent water molecules occurs only when at least eight are attached the acid, forming hydrated cluster. Geometrical parameters, bond dipole moments and proton parameters of clusters C6H5COOH·nH2O (n = 1–8), calculated by applying first principles-based electronic structure theory. While stabilization energy increases linearly with increase in number clusters, interaction shows characteristic features dissociation. The O–H moment also free formation systems is different temperatures pressures, found be stable low temperature pressure (100 K/1 μTorr). stretching frequency red-shift an clusters. hydrogen for breaking supports observed fact that required dissociation acid. dissociate studied correlated their pKa values. Thus, using non-thermodynamic route, one can predict value