Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F--(HCCH)(n), n=3-6

Duncan Wild, Z.M. Loh, E.J. Bieske

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Infrared spectra and ab initio calculations are presented for gas phase clusters consisting of a fluoride anion attached to acetylene ligands. Spectra obtained in the C-H stretch region contain a single strong band, consistent with cluster structures in which roughly equivalent acetylene ligands are hydrogen bonded to a central fluoride anion core. Minimum energy structures predicted from ab initio calculations at the MP2 level of theory are highly symmetric with acetylene ligands equally spaced about a central fluoride anion core. The predicted H-bonded C-H stretching frequencies, after scaling to correct for anharmonicity, agree well with the experimental band positions.
Original languageEnglish
Pages (from-to)633-637
JournalAustralian Journal of Chemistry
Volume64
DOIs
Publication statusPublished - 2011

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