Theoretical characterization of the structures and reactivity of 7-hydroxyquinoline-(H2O)(n) (n=1-3) complexes

The minimum-energy structure of the 7HQ-(H2O)(n) (n 1-3) complexes (where 7 HQ is 7-hydroxyquinoline) and the potential energy surfaces governing tripl e proton transfer in 7HQ-(H2O)(2) and quadruple proton transfer in 7HQ-(H2O )(3) have been characterized by means of different ab initio quantum mechan ical methods. The solvent effects on the structures and reactivity of the c omplexes have been studied through the use of Onsager self-consistent react ion field models. A comparison was made between the calculated results and experimental data where available. The role of electron correlation in desc ribing geometric features and the proton-transfer reactions was discussed i n detail.