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

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    Author
    Wild, DA; Loh, ZM; Bieske, EJ
    Date
    2011-01-01
    Source Title
    Australian Journal of Chemistry: an international journal for chemical science
    Publisher
    CSIRO PUBLISHING
    University of Melbourne Author/s
    Bieske, Evan
    Affiliation
    Chemistry
    Metadata
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    Document Type
    Journal Article
    Citations
    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 repository
    URI
    http://hdl.handle.net/11343/29007
    DOI
    10.1071/CH11032
    Description

    C1 - Journal Articles Refereed

    Abstract
    <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>
    Keywords
    Structural Chemistry and Spectroscopy; Expanding Knowledge in the Chemical Sciences

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