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    Electronic circular dichroism spectroscopy of 1-(R)-phenylethanol: the “sector rule” revisited and an exploration of solvent effects

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    Authors
    Macleod, Neil A.
    Butz, Patrick
    Simons, John P.
    Grant, Guy H.
    Baker, Christopher M.
    Tranter, George E.
    Issue Date
    2004
    
    Metadata
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    Abstract
    The sensitivity of the electronic circular dichroism (ECD) of a chiral molecule to structural and environmental changes has been investigated using 1-(R)-phenylethanol (1-PE) as the benchmark solute and cyclohexane and water as the trial solvents. Rotatory strengths associated with the π → π* (1Lb) electronic transition have been calculated ab initio for: (a) isolated 1-PE, as a function of the dihedral angles within its chiral side chain and between the side chain and the aromatic ring: these confirm the validity of the empirical “sector rule” but with the signs reversed; (b) the singly and doubly hydrated clusters of 1-PE, isolated in the gas phase; (c) 1-PE and its singly and doubly hydrated clusters embedded in a polarizable dielectric continuum; and (d) 1-PE in an aqueous solution interacting with the local hydration shell and with the polarizable dielectric continuum, using averaged solute structures computed from the fluctuating solute and solvent configurations generated via molecular dynamics simulations.
    Citation
    Macleod, N.A., Butz, P., Simons, J.P., Grant, G.H., Baker, C.M. and Tranter, G.E. (2004) ' Electronic Circular dichroism spectroscopy of 1-(R)-phenylethanol: the “Sector Rule” revisited and an exploration of solvent effects', Israel Journal of Chemistry, 44 (1-3),pp.27-36.
    Publisher
    Wiley
    Journal
    Israel Journal of Chemistry
    URI
    http://hdl.handle.net/10547/294527
    DOI
    10.1560/LM77-UMAV-80EF-VYWC
    Additional Links
    http://doi.wiley.com/10.1560/LM77-UMAV-80EF-VYWC
    Type
    Article
    Language
    en
    ISSN
    0021-2148
    1869-5868
    ae974a485f413a2113503eed53cd6c53
    10.1560/LM77-UMAV-80EF-VYWC
    Scopus Count
    Collections
    Cell and Cryobiology Research Group

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