Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F--(HCCH)(n), n=3-6
AuthorWild, DA; Loh, ZM; Bieske, EJ
Source TitleAUSTRALIAN JOURNAL OF CHEMISTRY
University of Melbourne Author/sBieske, Evan
Document TypeJournal Article
CitationsWild, D. A., Loh, Z. M. & Bieske, E. J. (2011). Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F--(HCCH)(n), n=3-6. AUSTRALIAN JOURNAL OF CHEMISTRY, 64 (5), pp.633-637. https://doi.org/10.1071/CH11032.
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C1 - Journal Articles Refereed
<jats:p> 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. </jats:p>
KeywordsStructural Chemistry and Spectroscopy; Expanding Knowledge in the Chemical Sciences
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