Influence of the H-bonding to the structure and vibrational spectrum of 2,3-di-O-nytro-methyl-$\beta$-D-glucopyranoside

Structural-dynamic models of 2,3-di-O-nytro-methyl-$\beta$-D-glucopyranoside and its H-complexes were constructed by density functional method using the functional B3LYP in the basis 6-31G (d). Energies, structures, dipole moments, polarizabilities, frequencies of normal modes in harmonic approximation and IR intensities have been calculated. Interpretation of IR spectrum of the 2,3-di-O-nytromethyl-$\beta$-D-glucopyranoside and ethanol complexes is presented in range 600–3700 cm$^{-1}$. The conclusions about the structure of the matter, the forming of its IR spectrum and the facilities of the density functional method, applying to the monosaccharides were made using the results of the interpretation of the IR spectrum that was measured by the room temperature.