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    Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach

    Access Status
    Fulltext not available
    Authors
    Fristrup, P.
    Lassen, P.
    Johannessen, C.
    Tanner, D.
    Norrby, P.
    Lars, H.
    Jalkanen, Karl
    Date
    2006
    Type
    Journal Article
    
    Metadata
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    Citation
    Fristrup, Peter and Lassen, Peter R. and Johannessen, Christian and Tanner, David and Norrby, Per-Ola and Hemmingsen, Lars and Jalkanen, K. J.. 2006. Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach. Journal of Physical Chemistry A 110: 9123-9129.
    Source Title
    Journal of Physical Chemistry A
    DOI
    10.1021/jp060154m
    Additional URLs
    http://pubs.acs.org/doi/abs/10.1021/jp060154m
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    Open access to this article available via the website of the American Chemical Society. http://acswebcontent.acs.org/home.html

    The website for the Journal of Physical Chemistry A.is available at:

    http://pubs.acs.org/journals/jpcafh/

    URI
    http://hdl.handle.net/20.500.11937/16397
    Collection
    • Curtin Research Publications
    Abstract

    Three possible methyl-substituted phenyloxiranes have been synthesized in enantioenriched form (89-99% enantiomeric excess (ee)), and their vibrational absorption (VA) and vibrational circular dichroism (VCD)spectra have been recorded. The experimental spectra are compared to theoretical spectra obtained from quantum mechanical calculations (density functional theory with the B3LYP hybrid exchange correlation functional with 6-31++G**, aug-cc-pVDZ, or aug-cc-pVTZ basis set) and related to the physical structure of the compounds. The absolute configuration could be established directly in each case by comparing experimental and theoretical spectra. In addition, we have been able to document the changes that occur both in structures and in the VA and VCD spectra due to substituent effects on the oxirane ring.

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