Ion-specificity for hydrogen-bonding hydration of polymer: an approach by ab initio molecular orbital calculations

Ab initio molecular orbital calculations were carried out for complexes bet ween some ion-water clusters (F-[H2O](n), n = 3 and 6) and organic molecule s (methanol and N-methylpyrrolidone) at the HF/6-31G(d,p) level. Different hydrogen-bond patterns were obtained for the complexes depending on the fun ctional groups and ions involved. Hydrogen-bond energies calculated for F- cluster were lower than those for Na+ cation. This ion-specificity is ascri bed to changes in water charge through hydration to the respective central ions. (C) 2001 Elsevier Science B.V. All rights reserved.