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Proceedings Paper

Vibrational spectra and structure modelling of the h-complexes in 2-biphenylmethanol using B3LYP/6-31G(d) method
Author(s): Lev M. Babkov; Jan Baran; Nadejda A. Davydova; A. Pietraszko; Kirill E. Uspenskiy
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Paper Abstract

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.

Paper Details

Date Published: 8 August 2006
PDF: 7 pages
Proc. SPIE 6165, Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI, 61650O (8 August 2006); doi: 10.1117/12.696914
Show Author Affiliations
Lev M. Babkov, Saratov State Univ. (Russia)
Jan Baran, Institute of Low Temperature and Structure Research (Poland)
Nadejda A. Davydova, Institute of Physics (Ukraine)
A. Pietraszko, Institute of Low Temperature and Structure Research (Poland)
Kirill E. Uspenskiy, Saratov State Univ. (Russia)


Published in SPIE Proceedings Vol. 6165:
Saratov Fall Meeting 2005: Laser Physics and Photonics, Spectroscopy and Molecular Modeling VI
Vladimir L. Derbov; Leonid A. Melnikov; Lev M. Babkov, Editor(s)

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