Theoretical study of structures and stabilities of hydrogen-bonded phenol-water complexes

The hydrogen-bonded complexes of phenol with 1-4 water molecules are investigated at different levels of ab initio MO theory. The structures of the studied complexes have been SCF and MP2 optimized with different basis sets. The most stable structures of the phenol-water complexes have been determined. The dissociation energy has been estimated employing basis set superposition correction, zero-point vibrations and MP2 correlation contribution to the dissociation energy at different basis sets of ab initio calculations. The Mulliken population analysis has been used to investigate the charge distribution in the hydrogen-bonded complexes of phenol with 1-4 water molecules. The changes in the atomic charges upon hydrogen bonding for the complexes studied have been determined. (C) 1998 Elsevier Science B.V. All rights reserved.