density functional method

The Vibrationai Spectra of 2-Biphenylmethanol and their Interpretation by Using of Molecul Structural-Dynamical Model Taking into Account Mechanical Anharmonicity

Authors: Babkov L. M., Uspenskiy K. E., Davydova N. A.

Using hybrid density functional (B3LYP/6-31 (d)) the calculation of the geometry, electro-optical parameters, quartic force field and vibrational spectra of the 2-biphenylmethanol molecule were performed. The vibrational analysis was implemented and the full interpretation of its IR (400-3800 cm^(-1)) and Raman (50-3600 cm^(-1)) spectra was given.

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

Authors: Babkov L. M., Korolevich M. V., Moisejkina E. A.

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.

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.

IR Spectra of Cyclohexanol, Structural-Dynamic Models of Molecule

Authors: Babkov L. M., Davydova N. A., Moisejkina E. A.

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.