2.3-di-O-nytro-methyl-β-D-glucopiranoside

Calculation of Structure and IR Spectrum of the 2,3-di-O-nytro-methyl-β-D-Glucopyranoside Molecule by Density Functional Method

Authors: Babkov L. M., Ivlieva I. V., Korolevich M. V.

Structural-dynamic models of the 2,3-di-O-nytro-methyl-β-Dglucopyranoside molecule are constructed by density functional method in 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 absorption spectrum is presented in range 600–3700 cm–1. Advantages of model, which was constructed, compared with model, which bases on using valence-force field method and valency-optical theory, are discussed.

Influence of the H-bonding to the Structure and Vibrational Spectrum of 2,3-di-O-nytro-methyl-β-D-glucopyranoside

Authors: Babkov L. M., Ivlieva I. V., Korolevich M. V.

Structural-dynamic models of 2,3-di-O-nytro-methyl-β-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-β-D-glucopyranoside and ethanol complexes is presented in range 600–3700 cm–1.