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.