Competing non-covalent interactions in alkali metal ion-acetonitrile-water clusters

Timothy Vaden, James M. Lisy

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Abstract

Competitive ion-dipole, ion-water, and water-water interactions were investigated at the molecular level in M +(CH 3CN) n(H 2O) m cluster ions for M = Na and K. Different [n,m] combinations for two different n + m cluster sizes were characterized with infrared predissociation spectroscopy in the O-H stretch region and MP2 calculations. In all cases, no differences were observed between the two alkali metal ions. The results showed that at the n + m = 4 cluster size, the solvent molecules interact only with the ion, and that the interaction between the ion and the large dipole moment of CH 3CN decreases the ion-water electrostatic interactions. At the n + m = 5 cluster size, at least two different hydrogen-bonded structures were identified. In these structures, the ion-dipole interaction weakens the ability of the ion to polarize the hydrogen bonds and thus decreases the strength of the water-water interactions in the immediate vicinity of the alkali metal ion.

Original languageEnglish (US)
Pages (from-to)3880-3886
Number of pages7
JournalJournal of Physical Chemistry A
Volume109
Issue number17
DOIs
StatePublished - May 5 2005

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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