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Proceedings Paper

Modeling of the structure and IR spectrum of methyl-β-D-glucopyranoside by the density functional method
Author(s): L. M. Babkov; M. V. Korolevich; E. A. Moisejkina
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Paper Abstract

A theoretical study has been made of the structure and IR spectrum of methyl-β-D-glucopyranoside with allowance for the influence of a hydrogen bond on them. Structural dynamic models of a free methyl-β-D-glucopyranoside molecule and its simplest complexes with the hydrogen bond, which represent variously structured dimmers, have been constructed by a density-functional method using a B3LYP functional in a 6-31G (d) basis. Energies have been minimized; structures, electrooptical parameters, force constants, and frequencies of normal modes in a harmonic approximation and their intensities in IR spectra have been calculated; hydrogen-bond energy has been evaluated. From the calculation results, the IR spectrum of a methyl-β-D-glucopyranoside sample has been interpreted and the conclusions on its structure and spectrum formation, and also on the capabilities of the employed method of density-functional theory have been drawn.

Paper Details

Date Published: 30 January 2014
PDF: 13 pages
Proc. SPIE 9031, Saratov Fall Meeting 2013: Optical Technologies in Biophysics and Medicine XV; and Laser Physics and Photonics XV, 90310U (30 January 2014); doi: 10.1117/12.2051389
Show Author Affiliations
L. M. Babkov, N.G. Chernyshevsky Saratov State Univ. (Russian Federation)
M. V. Korolevich, Belarussian State Agrotechnical Univ. (Belarus)
E. A. Moisejkina, N.G. Chernyshevsky Saratov State Univ. (Russian Federation)


Published in SPIE Proceedings Vol. 9031:
Saratov Fall Meeting 2013: Optical Technologies in Biophysics and Medicine XV; and Laser Physics and Photonics XV
Elina A. Genina; Vladimir L. Derbov; Igor Meglinski; Valery V. Tuchin, Editor(s)

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