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Proceedings Paper

Theoretical and empirical investigation of the structure and intermolecular interactions in 2-biphenylmethanol
Author(s): K. E. Uspenskiy; L. M. Babkov; J. Baran; N. A. Davydova; A. Pietraszko
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Paper Abstract

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.

Paper Details

Date Published: 9 June 2005
PDF: 7 pages
Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); doi: 10.1117/12.636987
Show Author Affiliations
K. E. Uspenskiy, Saratov State Univ. (Russia)
L. M. Babkov, Saratov State Univ. (Russia)
J. Baran, Institute of Low Temperature and Structure Research PAS (Poland)
N. A. Davydova, Institute of Physics NAS of Ukraine (Ukraine)
A. Pietraszko, Institute of Low Temperature and Structure Research PAS (Poland)


Published in SPIE Proceedings Vol. 5773:
Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V
Vladimir L. Derbov; Leonid A. Melnikov; Lev M. Babkov, Editor(s)

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