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    Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation.

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    Authors
    Macleod, Neil A.
    Butz, Patrick
    Simons, John P.
    Grant, Guy H.
    Baker, Christopher M.
    Tranter, George E.
    Issue Date
    2005-04-07
    
    Metadata
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    Abstract
    A computational (ab initio and molecular dynamics) and experimental exploration of the relative importance of molecular conformation and explicit solvent effects on the electronic circular dichroism (ECD) of chiral molecules, is presented. The exploration includes an assessment of the validity of angular correlation (sector) rules linking ECD to molecular conformation. It is based upon studies of 1-(R) phenylethanol (including its Raman optical activity spectrum), the corresponding 'benchmark' base, 1-(R)-phenylethylamine and its protonated cation; their hydrated clusters in the gas phase; and their non-polar and aqueous solutions.
    Citation
    Macleod, N.A., Butz, P., Simons, J.P., Grant, G.H., Baker, C.M., Tranter, G.E. (2005) 'Structure, electronic circular dichroism and Raman optical activity in the gas phase and in solution: a computational and experimental investigation', 'Physical Chemistry Chemical Physics PCCP', 7(7),pp.1432-1440.
    Publisher
    Royal Society of Chemistry
    Journal
    Physical chemistry chemical physics : PCCP
    URI
    http://hdl.handle.net/10547/294524
    PubMed ID
    19787965
    Additional Links
    http://www.ncbi.nlm.nih.gov/pubmed/19787965
    Type
    Article
    Language
    en
    ISSN
    1463-9076
    Collections
    Cell and Cryobiology Research Group

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