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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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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2016, 16 (4), 91—98.
DOI: 10.18083/LCAppl.2016.4.91





Using Molecular Parameters in Forecasting the Mesomorphism of Star-Shaped Discotic Triphenylene Derivatives



O. B. Akopova1, M. I. Kovaleva1, N. V. Usol'tseva1, T. S. Kapralova2, L. A. Onuchak2

Author affiliations
1Nanomaterials Research Institute, Ivanovo State University,
39 Ermak St., Ivanovo, 153025, Russia
E-mail: akopov@dsn.ru
2Samara National Research University,
34 Moscow Shosse, Samara, 443086, Russia. 
E-mail: burta86@mail.ru

Abstract
Two new series of star-shaped discotic compounds derivatives of triphenylene with the known (I) and unknown (II) types of mesomorphism were investigated to verify the modified method of forecasting the mesomorphism, characteristic for the discotic mesogens (for the series I), and to design the new derivatives of triphenylene with the predictable type of mesomorphism (for the series II). The applicability of this method for the series I, consisting of 42 compounds, was shown. The accuracy of the forecast is estimated within 83%. Based on these data, the simulation of the star-II series of triphenylene derivatives and oxadiazole with chiral fragments with the unknown type of mesomorphism (20 compounds) was performed. The calculation, the analysis and the prognosis of mesomorphism were done for them using the original program CMP ChemCard. The positive outlook for the mesomorphism manifestation was revealed for 14 compounds, predominantly with oxadiazole fragments. Also we detected a tendency for compounds with oxadiazole fragments to form helical structures.

Keywords: star-shaped compounds, triphenylene derivatives, prognosis of mesomorphism, disc-like mesogens, oxadiazoles, chiral fragments





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