• Libraries
    • Log in to:
    View Item 
    •   MSpace Home
    • University of Manitoba Researchers
    • University of Manitoba Scholarship
    • View Item
    •   MSpace Home
    • University of Manitoba Researchers
    • University of Manitoba Scholarship
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Rotational spectra and conformer geometries of 2-fluorophenol and 3-fluorophenol

    Thumbnail
    View/Open
    Main article (755.7Kb)
    Supporting Information (177.5Kb)
    Date
    2016-11-16
    Author
    Bell, Aimee
    Singer, James
    Desmond, Durell
    Mahassneh, Omar
    van Wijngaarden, Jennifer
    Metadata
    Show full item record
    Abstract
    The ground states of 2-fluorophenol (2FPh) and 3-fluorophenol (3FPh) and their 13C isotopologues were investigated using Fourier transform microwave (FTMW) spectroscopy in the range of 6–26GHz. Two planar conformers were observed for 3FPh, corresponding to cis and trans orientations of OH relative to F, while only the cis conformer of 2FPh was detected. The rotational constants determined were used to derive substitution (rs) and effective ground state (r0) structures of the lowest energy conformer of each compound: cis-2FPh and trans-3FPh. Geometry optimization at the MP2/6-311++G(2d,2p) level provided equilibrium (re) structures which are in close agreement with the experimental parameters. The derived structures along with results from natural bond orbital (NBO) calculations provide evidence of an intramolecular interaction in cis-2FPh between the fluorine atom and OH moiety that stabilizes this conformer by 0.73kcal/mol.
    URI
    http://hdl.handle.net/1993/36075
    DOI
    10.1016/j.jms.2016.11.007
    Collections
    • Faculty of Science Scholarly Works [209]
    • University of Manitoba Scholarship [1978]

    DSpace software copyright © 2002-2016  DuraSpace
    Contact Us | Send Feedback
    Theme by 
    Atmire NV
     

     

    Browse

    All of MSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsThis CollectionBy Issue DateAuthorsTitlesSubjects

    My Account

    Login

    Statistics

    View Usage Statistics

    DSpace software copyright © 2002-2016  DuraSpace
    Contact Us | Send Feedback
    Theme by 
    Atmire NV