Crystallographic analysis of atomic structures and the phenomenological mechanism of crystallization |
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Authors: | S V Borisov S A Magarill N V Pervukhina |
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Institution: | 1.N. G. Chernyshevsky Saratov State University,Saratov,Russia;2.B. I. Stepanov Institute of Physics,National Academy of Sciences of Belarus,Minsk,Russia |
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Abstract: | A theoretical study of the structure and vibrational spectrum of methyl-β-D-glucopyranoside is performed with allowance for
the hydrogen bond effect on them. At the density functional theory level with the use of the B3LYP functional in the 6–31G(d) basis set the structural dynamic models of a free molecule of methyl-β-D-glucopyranoside and its simplest complexes with
hydrogen bonding in the form of dimers with different structures are constructed. Energies are minimized; structures, electro
optical parameters, force constants, and normal vibrational frequencies in the harmonic approximation and their intensities
in IR spectra are calculated; the hydrogen bond energy is estimated. Based on the calculation, the conclusions are drawn about
the structure of the methyl-β-D-glucopyranoside sample, the formation and interpretation of its IR spectrum, and the possibilities
of the used density functional theory method. |
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