функционал плотности

The Influence of Hydrogen Bond on the Structure and IR Spectrum of Triphenyl Phosphite

Authors: Babkov L. M., Davydova N. A., Ivlieva-Peretokina I. V.

Background and Objectives: The IR spectra of triphenyl phosphite (TPP) have been measured at temperatures of 12 and 320 K in five phase states: crystalline (monoclinic and hexagonal phases), “glacial”, amorphous and liquid. It is necessary to clarify the effect of hydrogen bonding on the structure and IR spectrum of TPP. Materials and Methods: The IR spectra were measured on the IFS-88 spectrophotometer using the OPUS software. The spectral resolution was 2 cm^(-1).

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.