Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F--(HCCH)(n), n=3-6
Author
Wild, DA; Loh, ZM; Bieske, EJDate
2011-01-01Source Title
Australian Journal of Chemistry: an international journal for chemical sciencePublisher
CSIRO PUBLISHINGUniversity of Melbourne Author/s
Bieske, EvanAffiliation
ChemistryMetadata
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Journal ArticleCitations
Wild, 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.Access Status
This item is currently not available from this repositoryDOI
10.1071/CH11032Description
C1 - Journal Articles Refereed
Abstract
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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.
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Keywords
Structural Chemistry and Spectroscopy; Expanding Knowledge in the Chemical SciencesExport Reference in RIS Format
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