title: Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation.
abstract: Ab initio calculations at the second-order Møller-Plesset perturbation theoretic level have been carried out to study the solvation of protonated water by phenol molecules. The results show that in addition to classical O-H...O hydrogen bonds, C-H...O, pi...H-O, and pi...H-C bonds are also formed, thus stabilizing the H3O+(C(6)H(5)OH)3 complex.
authors.forename: R
authors.initials: R
authors.lastname: Parthasarathi
authors.forename: V
authors.initials: V
authors.lastname: Subramanian
authors.forename: N
authors.initials: N
authors.lastname: Sathyamurthy
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski