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

H. Muta, R. Kojima, S. Kawauchi, A. Tachibana, M. Satoh

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)219-226
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume536
Issue number2-3
DOIs
Publication statusPublished - 2001 Feb 23
Externally publishedYes

Keywords

  • Ab initio calculation
  • Hydrogen-bonding hydration
  • Ion-specificity
  • Polymer gel

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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