Raman spectrum

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.

Molecular Modeling and Vibrational Spectra of 4,4,’-clorobenzophenone

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

Vibrational infrared and Raman spectra of 4,4’-chlorobenzophenone have been measured at room temperature in the ranges 400–3200 and 0–3200 cm−1 respectively. Modeling of structure and vibrational spectra has been performed by a density functional theory method B3LYP/6-31+g(d) and 6-31-g(d). Energy, structure, components of the dipole moment and polarizability tensor, force constants, frequencies of normal modes in harmonic approximation and their intensities in the IR and Raman activity have been calculated. Interpretation of measured spectra is given.

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

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

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.