Structure effects on isomerization pathways and vibrational spectra of epoxysaccharides: a numerical study |
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Authors: | Svetlana G Kirillova Victor M Andrianov Rostislav G Zhbankov |
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Institution: | (1) B.I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, F. Skaryna Avenue 70, Minsk 220072, Belarus, XX |
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Abstract: | Results of a comparative analysis of conformational possibilities of the hexopyranose ring of six epoxysaccharides differing
from each other by the position of the oxirane ring within the limits of the hexapyranose ring and having different orientations
of substituents and different positions of the oxirane ring with respect to the skeleton plane of the molecules are presented.
Numerical simulations based on the Wiberg and Boyd method made it possible to determine all the stationary forms in which
anhydropyranose rings can exist. The effect of various structural factors on the character of conformational transformations,
heights of transition barriers, and the energy of stationary forms has been investigated. Normal vibrational modes of the
stationary forms of the compounds were calculated using molecular mechanics. Based on results of our simulations, we predict
a strong effect of steric factors on the vibrational spectra of sugar epoxides.
Received: 24 March 1998 / Accepted: 3 September 1998 / Published online: 17 December 1998 |
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Keywords: | : Conformational isomerism Epoxysaccharides Isomerization pathways Normal vibrational modes |
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