Conformations, vibrational spectra, rotation barriers of alcohol groups and complexes with water molecules of glucosamine, galatosamine and 1-deoxynojirimycin
K. V. Berezin1, E.V. Grabarchuk2, A. M. Lichter2, V.V. Nechaev3, K. N. Dvoretski4;1Institute of Physics, Saratov State University, Saratov, Russia, 2Astrakhan Tatishchev State University, Russia, 3Yuri Gagarin state technical university of Saratov, Russia, 4Saratov State Medical University, Russia
Abstract
Using the B3LYP/6-31G(d) quantum mechanical method, possible conformations of alcohol groups were calculated taking into account intramolecular hydrogen bonds, vibrational IR and Raman spectra, and complexes with water molecules in the molecules of glucosamine, galatosamine, and 1-deoxynojirimycin. The rotation barriers of some alcohol groups and the spatial structures of the lowest-energy conformers of the considered molecules in the isolated state were also calculated. In addition, the percentage content of conformers in their mixture was calculated. The thermodynamics of hydrogen bond formation in complexes with water molecules has been studied.
Speaker
Kirill V. Berezin
Saratov State University
Russia
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