TY - JOUR
T1 - Ion-specificity for hydrogen-bonding hydration of polymer
T2 - An approach by ab initio molecular orbital calculations
AU - Muta, H.
AU - Kojima, R.
AU - Kawauchi, S.
AU - Tachibana, A.
AU - Satoh, M.
N1 - Funding Information:
This research was partially supported by the Grant-in-Aid for Scientific Research from Ministry of Education, Science, Sports and Culture. The molecular orbital calculations were carried out at the Computer Center of Tokyo Institute of Technology and the Computer Center of Institute for Molecular Science and we thank them for their generous permission to use the Cray C90 and the IBM SP2, respectively.
PY - 2001/2/23
Y1 - 2001/2/23
N2 - Ab initio molecular orbital calculations were carried out for complexes between some ion-water clusters (F-[H2O]n, n = 4 and 6) and organic molecules (methanol and N-methylpyrrolidone) at the HF/6-31G(d,p) level. Different hydrogen-bond patterns were obtained for the complexes depending on the functional groups and ions involved. Hydrogen-bond energies calculated for F- cluster were lower than those for Na+ cation. This ion-specificity is ascribed to changes in water charge through hydration to the respective central ions.
AB - Ab initio molecular orbital calculations were carried out for complexes between some ion-water clusters (F-[H2O]n, n = 4 and 6) and organic molecules (methanol and N-methylpyrrolidone) at the HF/6-31G(d,p) level. Different hydrogen-bond patterns were obtained for the complexes depending on the functional groups and ions involved. Hydrogen-bond energies calculated for F- cluster were lower than those for Na+ cation. This ion-specificity is ascribed to changes in water charge through hydration to the respective central ions.
KW - Ab initio calculation
KW - Hydrogen-bonding hydration
KW - Ion-specificity
KW - Polymer gel
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U2 - 10.1016/S0166-1280(00)00632-1
DO - 10.1016/S0166-1280(00)00632-1
M3 - Article
AN - SCOPUS:0035937006
VL - 536
SP - 219
EP - 226
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 2-3
ER -