Mv. Vener et S. Iwata, MODEL STUDY OF H-BONDED ROH ... (NH3)(5) CLUSTERS - A SEARCH FOR POSSIBLE GROUND-STATE PROTON-TRANSFER SPECIES, Chemical physics letters, 292(1-2), 1998, pp. 87-91
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.