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The aqueous Raman optical activity spectra of 4( R )‐hydroxyproline: theory and experiment
Author(s) -
Pecul Magdalena,
Deillon Christine,
Thorvaldsen Andreas J.,
Ruud Kenneth
Publication year - 2010
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2572
Subject(s) - raman optical activity , raman spectroscopy , chemistry , density functional theory , hydroxyproline , aqueous solution , polarizability , polarizable continuum model , spectral line , analytical chemistry (journal) , computational chemistry , molecule , optics , physics , organic chemistry , solvation , quantum mechanics , biochemistry
Vibrational Raman optical activity (ROA) spectra have been measured for aqueous solutions of 4( R )‐hydroxyproline at three different pH values and are compared with theoretical results calculated for several conformations of anionic, cationic and zwitterionic 4( R )‐hydroxyproline using density functional theory (DFT) and the polarizable continuum model (PCM). The experimental ROA bands have been ascribed to the normal modes by comparison of the experimental and calculated vibrational frequencies and ROA intensities. Overall, using PCM for geometry optimization and force field calculations gives simulated Raman and ROA spectra that agree with the main features of the experimental spectra, whereas using PCM also in the calculations of optical tensors seems more problematic. Copyright © 2010 John Wiley & Sons, Ltd.