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Proceedings Paper

IR spectra, modeling, structure features, and intermolecular interaction in 4-n-alkyl-4' cyanobiphenyls
Author(s): L. M. Babkov; I. I. Gnatyuk; G. A. Puchkovskaya; S. V. Trukhachev
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Paper Abstract

With the use of IR spectroscopy methods (experiment and theory), we investigated the features of structure and intermolecular interaction in the homological rows of4'-n-alkyl-4-cyanobiphenyls (hereafter nCB, where n is the number of carbon atoms in alkyl radical (AR)). We measured the JR absorbance spectra of the samples of NCB (n=2, 4, 5, 8, 9) in the 400-4000 cm1 frequency region in the 26-100°C temperature range for solid crystal (SC), liquid crystal (LC), and isotropic liquid (IL). We performed theoretical simulation of the JR spectra of the nCB molecules (n=1...9) with taking into account their conformational mobility. We performed the analysis of the measured spectra with taking into account available X-ray data concerning intermolecular interaction in these substances. On the basis of theoretical modeling, we presented the interpretation of the existing data. We found conformational inhomogeneity of the samples in various phase states and estimated the influence of intermolecular interaction as a structure-forming factor.

Paper Details

Date Published: 9 June 2005
PDF: 10 pages
Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); doi: 10.1117/12.636977
Show Author Affiliations
L. M. Babkov, Saratov State Univ. (Russia)
I. I. Gnatyuk, Institute of Physics of NAS of Ukraine (Ukraine)
G. A. Puchkovskaya, Institute of Physics of NAS of Ukraine (Ukraine)
S. V. Trukhachev, Saratov State Univ. (Russia)

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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