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- Title
Calculation of the structure and IR spectrum of hydrogen-bonded methyl-β-D-glucopyranoside by the density-functional method.
- Authors
Babkov, L.; Korolevich, M.; Moiseikina, E.
- Abstract
The IR spectrum and structure of methyl-β-D-glucopyranoside have been studied theoretically taking into account the influence on them of the hydrogen bond formed in the sample. Density-functional theory with the B3LYP functional in basis 6-31G( d) was used to minimize the energies and calculate the structures, electro-optical parameters, force constants, frequencies of normal harmonic vibrations, and intensities in IR spectra of the simplest H-bonded dimeric complexes of methyl-β-D-glucopyranoside. The calculated spectra of H-bonded complexes were compared with those of the free molecule and the experimental spectrum in the range 400-3700 cm. Conclusions about the structure of methyl-β-D-glucopyranoside were made. The interpretation of its IR spectrum was refined.
- Subjects
INFRARED spectroscopy; HYDROGEN bonding; DENSITY functionals; MOLECULAR models; ELECTROOPTICS; FREE molecules; VIBRATIONAL spectra
- Publication
Journal of Applied Spectroscopy, 2011, Vol 78, Issue 2, p203
- ISSN
0021-9037
- Publication type
Article
- DOI
10.1007/s10812-011-9447-4