MANIFESTATION OF H-BONDING AT THE IR SPECTRA OF MOLECULAL CRYSTALS
Irina V. Peretokina (Ivlieva), Lev M.Babkov
Saratov State University, Saratov, Russia
Abstract
The aim of the study was to interpret inflience of the H-bonding for the structure and IR spectra of metyl-β-D-glucopiranozide, 2,3-di-O-nitro-metyl-β-D-glucopiranozide, salol, tryphenyl phospite, 2-benzilphenol. IR spectrum was measured at different temperatures in the spectral range 400-3700 cm-1. Density functional theory B3LYP/6-31G (d) method and the software package GAUSSIAN 03 were used for modeling the structure and IR spectra of the molecules and their H-complexes. The minimum potential energies, the optimal geometries, the force constants, the dipole moments, the frequencies and forms of normal vibrations and their intensities in the IR spectrum were calculated. Geometric structures and calculated spectra of molecules and their H-complex of the components were established. The H-bonding are H-bonding of the middle force.
Speaker
Irina V. Peretokina (Ivlieva)
Saratov State University named after N.G. Chernyshevsky
Russia
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