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JOURNALS // Izvestiya of Saratov University. Physics // Archive

Izv. Sarat. Univ. Physics, 2009 Volume 9, Issue 2, Pages 13–19 (Mi isuph60)

This article is cited 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.

UDC: 539.194

DOI: 10.18500/1817-3020-2009-9-2-13-19



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