Izvestiya of Saratov University.
ISSN 1817-3020 (Print)
ISSN 2542-193X (Online)


механические параметры

IR Spectra of Cyclohexanol, Structural-Dynamic Models of Molecule

In wide temperature range IR spectra of cyclohexanol in different phase state (plastic phase, crystal phases II, III) have been measured in range 600–3600 см–1. Using density functional method B3LYP/6-31G structural – dynamic models of conformers of cyclohexanol molecule, which differs from each other by orientation of hydroxyl group relatively carbonic ring and cyclohexan, have been constructed. The energy, structure, dipole moments, polarizabilities and the frequencies of the normal modes in harmonic approximation and IR intensities have been calculated.

Hydrogen Bonding and its Influence on the Structure and Vibrational Spectra of Cyclohexanol

In the range of 600–3600 cm–1 in a wide range of temperatures, in different phase states (plastic phase I, the crystalline phase II and III) IR spectra of cyclohexanol have been measured. Using method of density functional theory (B3LYP) in the basis of 6-31G (d) the structural-dynamic models of conformers of cyclohexanol molecules differing from each other by orientation of hydroxyl group relatively carbonic ring and H-complexes with different structures, which presumably realized in polymorphic modification of cyclohexanol, have been constructed.

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

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.

IR Spectrum of the Methyl-β-D-Glucopyranoside and its Interpretation on Basis Structural-Dynamic Model Construction

Structural-dynamic models of the methyl-β-D-glucopyranoside molecule are constructed by density functional method in bases 6-31 G(d), 6-31+G (d, p). 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 400-3700 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.