Calculation of the structure and IR spectrum of methyl-β-D-glucopyranoside by density functional theory

Structural-dynamic models of methyl-β-D-glucopyranoside have been constructed by a density functional method using a B3LYP functional in bases 6-31G(d) and 6-31+G(d,p). Energies have been minimized. Structures, dipole moments, polarizabilities, frequencies of normal modes in the harmonic approximati...

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Bibliographic Details
Published in:Journal of applied spectroscopy 2010-05, Vol.77 (2), p.166-173
Main Authors: Babkov, L. M., Korolevich, M. V., Moiseikina, E. A.
Format: Article
Language:English
Subjects:
Analytical Chemistry
Atomic/Molecular Structure and Spectra
Physics
Physics and Astronomy
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Summary:Structural-dynamic models of methyl-β-D-glucopyranoside have been constructed by a density functional method using a B3LYP functional in bases 6-31G(d) and 6-31+G(d,p). Energies have been minimized. Structures, dipole moments, polarizabilities, frequencies of normal modes in the harmonic approximation, and the intensity distribution in the molecular IR spectrum have been calculated. The calculation results have been compared with both the experimental spectra of methyl-β-D-glucopyranoside in the region 400–3700 cm –1 and data obtained within the framework of an approach that uses the classical valence-force method to calculate normal mode frequencies and the quantum-chemical CNDO/2 technique to calculate the electronic structure.
ISSN:0021-9037
1573-8647
DOI:10.1007/s10812-010-9310-z