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    A combined theoretical and experimental study of the structure and vibrational adsorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion

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    Access Status
    Open access
    Authors
    Deplazes, Evelyne
    Van Bronswijk, Wilhelm
    Zhu, F.
    Barron, L.
    Ma, S.
    Nafie, L.
    Jalkanen, Karl
    Date
    2007
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Deplazes, E. and Van Bronswijk, W. and Zhu, F. and Barron, L. D. and Ma, S and Nafie, L. A. and Jalkanen, K. J.. 2007. A combined theoretical and experimental study of the structure and vibrational adsorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion. Theoretical Chemistry Accounts:Theory, Computation, and Modeling (Theoretica Chimica Acta). 119 (1-3): 155-176.
    Source Title
    Theoretical Chemistry Accounts:Theory, Computation, and Modeling (Theoretica Chimica Acta).
    DOI
    10.1007/s00214-007-0276-8
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    The original publication is available at http://www.springerlink.com

    The link to the article is: http://dx.doi.org/10.1007/s00214-007-0276-8

    URI
    http://hdl.handle.net/20.500.11937/42898
    Collection
    • Curtin Research Publications
    Abstract

    A combined theoretical and experimental study of the vibrational absorption (VA)/IR, vibrational circular dichroism (VCD), Raman and Raman optical activity (ROA) spectra of l-histidine in aqueous solution has been undertaken to answer the questions (i) what are the species present and (ii) which conformers of the species are present under various experimental conditions. The VA spectra of l-histidine have been measured in aqueous solution and the spectral bands which can be used to identify both species (cation, zwitterion, anion) and conformer of the species have been identified and subsequently used to identify the species (zwitterion) and conformer (gauche minus minus, gauche minus plus for the side chain dihedral angles) present in solution at pH 7.6. The VCD spectral intensities have been used subsequently in combination with further theoretical studies to confirm the conclusions that have been arrived at by only analyzing the VA/IR spectra. Finally a comparison of measured Raman and ROA spectra of l-histidine with Raman and ROA spectral simulations for the conformers and species derived from the combined VA/IR and VCD experimental and theoretical work is presented as a validation of the conclusions arrived at from VA/IR and VCD spectroscopy. The combination of VA/IR and VCD with Raman and ROA is clearly superior and both sets of experiments should be performed.

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