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

Deplazes, E., van Bronswijk, W., Zhu, F., Barron, L.D., Ma, S., Nafie, L.A. and Jalkanen, K.J. (2008) A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion. Theoretical Chemistry Accounts, 119 1-3: 155-176.


Author Deplazes, E.
van Bronswijk, W.
Zhu, F.
Barron, L.D.
Ma, S.
Nafie, L.A.
Jalkanen, K.J.
Title A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion
Journal name Theoretical Chemistry Accounts  (ERA 2012 Listed)    (ERA 2010 Rank B)   Check publisher's open access policy
Publication date 2008-01
Sub-type Article
DOI 10.1007/s00214-007-0276-8
Volume number 119
Issue number 1-3
ISSN 1432-881X; 1432-2234
Start page 155
End page 176
Total pages 22
Place of publication Heidelberg, Germany
Publisher Springer
Collection year 2012
Language eng
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.
Keyword L-histidine
IR
Conformational analysis
Hydration
Zwitterion
VCD
Raman and ROA
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article
Collections: ERA 2012 Admin Only
Institute for Molecular Bioscience - Publications
 
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Created: Tue, 20 Mar 2012, 14:02:14 EST by Susan Allen on behalf of Institute for Molecular Bioscience