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

L. M. Babkov; J. Baran; N. A. Davydova; K. E. Uspenskiy

doi:10.1117/12.754457

13 June 2007 Vibrational spectra and structural-dynamical models of the 2-, 3- and 4-biphenylmethanoles

L. M. Babkov, J. Baran, N. A. Davydova, K. E. Uspenskiy

Proceedings Volume 6537, Saratov Fall Meeting 2006: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VII; 65370O (2007) https://doi.org/10.1117/12.754457
Event: Saratov Fall Meeting 2006, 2006, Saratov, Russian Federation

Abstract

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.

Citation Download Citation

L. M. Babkov, J. Baran, N. A. Davydova, and K. E. Uspenskiy "Vibrational spectra and structural-dynamical models of the 2-, 3- and 4-biphenylmethanoles", Proc. SPIE 6537, Saratov Fall Meeting 2006: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VII, 65370O (13 June 2007); https://doi.org/10.1117/12.754457

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