IR spectra, modeling, structure features, and intermolecular interaction in 4-n-alkyl-4' cyanobiphenyls

L. M. Babkov; I. I. Gnatyuk; G. A. Puchkovskaya; S. V. Trukhachev

doi:10.1117/12.636977

9 June 2005 IR spectra, modeling, structure features, and intermolecular interaction in 4-n-alkyl-4' cyanobiphenyls

L. M. Babkov, I. I. Gnatyuk, G. A. Puchkovskaya, S. V. Trukhachev

Proceedings Volume 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V; (2005) https://doi.org/10.1117/12.636977
Event: Saratov, Russia, 2004, Saratov, Russian Federation

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.

Citation Download Citation

L. M. Babkov, I. I. Gnatyuk, G. A. Puchkovskaya, and S. V. Trukhachev "IR spectra, modeling, structure features, and intermolecular interaction in 4-n-alkyl-4' cyanobiphenyls", Proc. SPIE 5773, Saratov Fall Meeting 2004: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling V, (9 June 2005); https://doi.org/10.1117/12.636977

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