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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2014, 14 (3), 35—42.
Analysis of Experimental and Simulated Spectra of Thermotropic Nematic Liquid Crystal 4-(ω-Hydroxy-Hexyloxy)-4'-Cyanobiphenyl
E. D. Gerts1, A. V. Komolkin1, S. V. Dvinskikh2,3
Author affiliations 1Physical Faculty, St.-Petersburg State University,
Ul'yanovskaya str., 1, 198504 St.-Petersburg, Russia. E-mail: email@example.com
2Laboratory of Biomolecular NMR, St.-Petersburg State University,
Botanicheskaya str., 17, 199034 St.-Petersburg, Russia
3Department of Chemistry, KTH Royal Institute of Technology, SE-100 44, Stockholm, Sweden
Abstract Conformational structure of the thermotropic nematic liquid crystal 4-(?-hydroxy-hexyloxy)-4’-cyanobiphenyl was investigated by NMR spectroscopy and molecular dynamics simulations. Experimental 13C NMR spectra in nematic and isotropic phases were obtained and analyzed. 13C NMR spectrum lines in mesophase were assigned to atoms in the molecule. Heteronuclear 13C – 1H dipolar coupling constants were determined for every resolved carbon-13 line in the spectra. Molecular dynamics simulations of this substance in the nematic phase were carried out using standard inter- and intramolecular interaction potentials. Good correlation between simulated and experimental dipolar coupling constants was achieved. This suggests that the simulated system adequately corresponds to a structure of real liquid crystal. Thus the simulated conformational distribution of flexible 4-(?-hydroxy-hexyloxy) hydrocarbon chain gives the exact information on the conformations of the aliphatic chain in real liquid crystal.