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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.
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Schedule a callMore From: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
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