Solvation of H3O+ by phenol: hydrogen bonding vs pi complexation.
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.
Parthasarathi
R
R
Subramanian
V
V
Sathyamurthy
N
N
Leszczynski
Jerzy
J