Modeling of IR Spectra of Selectively Substituted Glucopyranoside Nitrates |
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| Authors: | M V Korolevich R G Zhbankov L V Matusevich B G Derendyaev V N Piottukh-Peletskii |
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| Institution: | (1) B. I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, 70 F. Skorina Ave., Minsk, 220072, Belarus;(2) Institute of Technical Cybernetics, National Academy of Sciences of Belarus, Minsk, Belarus;(3) N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russia |
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| Abstract: | The frequencies of the normal vibrations of the molecules of 2,6- and 3,6-di-O-nitro-methyl- -D-glucopyranosides and 2,3,6-tri-O-nitro-methyl--D-glucopyranoside have been calculated within the valence-force-field approximation in combination with calculation of the absolute intensities of the IR absorption bands of these molecules by the CNDO/2 method. The regularities in the structure of the complex IR absorption bands characteristic for nitro groups formed as a result of selective nitrosubstitution have been explained. |
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| Keywords: | IR spectroscopy analysis of normal vibrations absolute intensity CNDO/2 calculation glucopyranoside nitrates |
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