Modeling of the structure and IR spectrum of methyl-ß-D-glucopyranoside by the density functional method

L. M. Babkov; M. V. Korolevich; E. A. Moisejkina

doi:10.1117/12.2051389

30 January 2014 Modeling of the structure and IR spectrum of methyl-β-D-glucopyranoside by the density functional method

L. M. Babkov, M. V. Korolevich, E. A. Moisejkina

Author Affiliations +

Proceedings Volume 9031, Saratov Fall Meeting 2013: Optical Technologies in Biophysics and Medicine XV; and Laser Physics and Photonics XV; 90310U (2014) https://doi.org/10.1117/12.2051389
Event: Saratov Fall Meeting 2013, 2013, Saratov, Russian Federation

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.

Citation Download Citation

L. M. Babkov, M. V. Korolevich, and E. A. Moisejkina "Modeling of the structure and IR spectrum of methyl-β-D-glucopyranoside by the density functional method", Proc. SPIE 9031, Saratov Fall Meeting 2013: Optical Technologies in Biophysics and Medicine XV; and Laser Physics and Photonics XV, 90310U (30 January 2014); https://doi.org/10.1117/12.2051389

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