Modeling of 2,3-di-O-nitro-methyl-β-D-glucopyranoside Taking into Account the H-bonding Using DFT Method and Interpretation of the IR Spectrum of the Sample

摘要

Structural-dynamic models of 2,3-di-O-nitro-methyl-β-D-glucopyranoside and its H-complexes have been obtained using density functional method. B3LYP hybrid functional and 6-31G (d) basis have been applied. Energies, structures, dipole moments, polarizabilities, frequencies of normal modes in harmonic approximation and IR intensities have been obtained. IR spectra of the complexes of 2,3-di-O-nitro-methyl-β-D-glucopyranoside and ethanol has been interpreted in 600-3700 cm~(-1) region. Taking into account the results of simulation we have interpreted IR spectrum of the sample in region 600-3700 cm~(-1), and determined the structure of the sample.