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Liquid Crystals and their Application
Russian Journal

Zhidkie kristally i ikh prakticheskoe ispol'zovanie

Жидкие кристаллы и их практическое использование

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Journal



Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2008, 1, 68—83.





Cyanobiphenyls Сonformation Analysis by The Infrared Spectroscopy and Quantum – Chemical Calculations Data



N. A. Chyumaevskiy1, N. S. Kucherepa1, A. N. Isaev2, S. A. Syrbu3, N. A. Minaeva1, A. A. Syrbu3

Author affiliations
1N. S. Kurnakov Institute of the General and Inorganic Chemistry of the RAS.
119991 Moscow, Lenin Av., 31. Е-mail: chumaevskii@igic.ras.ru
2N. D. Zelinsky Institute of Organic Chemistry of the RAS
119991 Moscow, Leninsky prospect, 47. 
E-mail: isaevaln@ioc.ac.ru
3Ivanovo State University
153025 Ivanovo, Ermak Str., 39. 
E-mail: syrbue@yandex.ru

Abstract
Dynamical character of thermotropic liquid crystals – p-n-alkyloxy-p'-cyanobi-phenyls structure was investigated by infrared spectroscopy method. Quantum – chemical calculations of infrared spectrum, geometrical and electronic cyanobiphenyls molecules structure for different angle α between phenyl rings planes volumes were operated by B3LYP/6-31+G** method. Shown, that twist-conformation with angle α≈37o is the most stable molecule conformation. In accord with the calculations the increase of angle leads to the 5 sm-1 increase in –CN-group α-frequency fluctuations, but infrared region intensity decreases two times. Aliphatic chain lengthening does not bring any marked difference of molecule central part geometric structure, and calculated –CN-group frequency fluctuations. Shown, that cyanobiphenyl molecules conformation conversions, particularly in the alkyloxy-radicals part, play a determinate role in liquid crystals mesogens.

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