MODEL STUDY OF H-BONDED ROH ... (NH3)(5) CLUSTERS - A SEARCH FOR POSSIBLE GROUND-STATE PROTON-TRANSFER SPECIES

Model studies have been made of the non-transferred (reactant) and pro ton-transferred (product) species of the ground-state hydrogen-bonded clusters ROH...(NH3)(5), where ROH is an aromatic alcohol. The structu re, relative energies and vibrational frequencies of this species were obtained at the HF/6-31G level of theory. It was found that proton t ransfer can proceed in the case of phenols with the electron-withdrawi ng substituents. A low-frequency vibration, which corresponds to the s ynchronous motion of the solvation shell, does exist in these clusters . The energy of the lowest pi pi transition is calculated for aromat ic alcohols and their anions at the CASPT2 level with a VDZ basis set. (C) 1998 Elsevier Science B.V. All rights reserved.