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This article is cited in 1 scientific paper (total in 1 paper)
Physics
Ir spectrum of the methyl-$\beta$-D-glucopyranoside and its interpretation on basis structural-dynamic model construction
L. M. Babkova, M. V. Korolevichb, E. A. Moisejkinab a Saratov State University
b B. I. Stepanov Institute of Physics, National Academy of Sciences of Belarus, Minsk
Abstract:
Structural-dynamic models of the methyl-$\beta$-D-glucopyranoside molecule are constructed by density functional method in bases 6-31 G(d), 6-31+G (d, p). Energies, structures, dipole moments, polarizabilities, frequencies of normal modes in harmonic approximation and IR intensities have been calculated. Interpretation of IR absorption spectrum is presented in range 400-3700 cm$^{-1}$. Advantages of model, which was constructed, compared with model, which bases on using valence-force field method and valency-optical theory, are discussed.
Keywords:
methyl-$\beta$-D-glucopyranoside, molecular modeling, density functional method, valence-force field method, valence-optical theory, electro-optical parameters, mechanical parameters, normal modes, IR spectrum, frequencies, intensity.
Citation:
L. M. Babkov, M. V. Korolevich, E. A. Moisejkina, “Ir spectrum of the methyl-$\beta$-D-glucopyranoside and its interpretation on basis structural-dynamic model construction”, Izv. Sarat. Univ. Physics, 9:2 (2009), 13–19
Linking options:
https://www.mathnet.ru/eng/isuph60 https://www.mathnet.ru/eng/isuph/v9/i2/p13
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Abstract page: | 43 | Full-text PDF : | 9 | References: | 16 |
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