The aqueous Raman optical activity spectra of 4(R)-hydroxyproline: theory and experiment
- Pecul, Magdalena Faculty of Chemistry, University of Warsaw, Poland - Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, Norway
- Deillon, Christine Department of Physical Chemistry, University of Fribourg, Switzerland
- Thorvaldsen, Andreas J. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, Norway
- Ruud, Kenneth Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, Norway
-
03.02.2010
Published in:
- Journal of Raman Spectroscopy. - 2010, vol. 41, no. 10, p. 1200-1210
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 17251
- DOI 10.1002/jrs.2572
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301331
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