Conformational analysis of the xylose molecule and interpretation of the Raman spectrum
Ekaterina Yu. Stepanovich1, K. V. Berezin2, A. M. Lichter1, V.V. Nechaev3, K. N. Dvoretski4;
1Astrakhan Tatishchev State University, Russia,
2Institute of Physics, Saratov State University, Saratov, Russia,
3Yuri Gagarin state technical university of Saratov, Russia,
4Saratov State Medical University, Russia
Abstract
Using the quantum-mechanical method B3LYP/6-311G(d) the model structure and vibrational spectra of the xylose molecule in the isolated state were calculated. Possible conformations of alcohol groups were determined taking into account the formation of intramolecular hydrogen bonds. The rotation barriers of some alcohol groups were calculated and the spatial structures of the lowest-energy conformers in the isolated state were established. The percentage of conformers in their mixture was calculated and, taking this into account, a detailed theoretical interpretation of the Raman spectrum of xylose recorded in the region of 500-2000 cm-1 was given.
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Ekaterina Yu. Stepanovich
Astrakhan Tatishchev State University
Russia
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