Kirill E. Uspenskiy

Vibrational spectra and structural-dynamical models of the 2-,3-and 4-biphenylmethanoles

In connection with experimental IR spectra of the 2-, 3-, and 4-biphenylmethanols in solid crystal state the presence of the hydrogen bond in their samples was found. Using the density functional theory (B3LYP/6-31G*), the following parameters of the compounds mentioned above and of their H-bond complexes, which are formed in solid crystal phase have been computed: the energies, structures, dipole moments, polarizabilities, frequencies of the normal modes in harmonic approximation, IR intensities, Raman activities. On the basis of analysis of experimental spectra and modeling results the issues about crystal structure peculiarities of 2-, 3-, and 4-biphenylmethanols and about the influence of H-bond on the dynamics of their molecular systems were made.

Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method

Free 2-biphenylmethanol molecule and hydrogen-bonded complex of its molecules in solid state were optimized using the density functional method (B3LYP/6-31G*). The structure, energy, dipole moments, polarizabilities, frequencies of the normal modes in the harmonic approximation (and in the anharmonic one for the free molecule), and their intensities in JR spectra were calculated. On the basis of the experimental data analysis and computer calculation results, the peculiarities of the crystal structure and dynamics of 2-biphenylmethanol due to H-bonding were clarified. The complete assignment for all vibrational frequencies of crystalline 2 - biphenylmethanol was given.

Theoretical and empirical investigation of the structure and intermolecular interactions in 2-biphenylmethanol

The crystal structure of 2-biphenylmethanol has been studied by X-ray crystallography at room temperature and its JR transmittance spectra have been measured in the wide frequency region 400-4000 cm-1. The structure, energy, electrooptical parameters, frequencies and intensities in the IR spectra for the free molecules of 2-biphenylmethanol, methanol, and tetramer of hydrogen-bonded methanol molecules have been calculated at the B3LYP level of the density functional theory with the 6-3 1G* basis set. Based on analysis of the obtained results the interpretation of the JR spectra for room temperature was given and estimation of the hydrogen bonds energy has been done.

Quantum mechanical investigation of ethylcyanobiphenyl molecule

The quantum mechanical investigation of 4-ethyl-4-cyanobiphenyl molecule is represented in this work. The calculations of the structure and IR absorption spectra have been carried out using B3LYP method and 6-31G (d) basis set. The resulting structure was compared with the structure calculated by LEV-100 and calculated spectra were compared with experimental those.