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Proceedings Paper

Vibrational spectra and structural-dynamical models of the 2-, 3- and 4-biphenylmethanoles
Author(s): L. M. Babkov; J. Baran; N. A. Davydova; K. E. Uspenskiy
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Paper 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.

Paper Details

Date Published: 13 June 2007
PDF: 10 pages
Proc. SPIE 6537, Saratov Fall Meeting 2006: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VII, 65370O (13 June 2007); doi: 10.1117/12.754457
Show Author Affiliations
L. M. Babkov, Saratov State Univ. (Russia)
J. Baran, Institute of Low Temperature and Structure Research (Poland)
N. A. Davydova, Institute of Physics (Ukraine)
K. E. Uspenskiy, Saratov State Univ. (Russia)


Published in SPIE Proceedings Vol. 6537:
Saratov Fall Meeting 2006: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VII

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