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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., 2015, 15 (2), 94—101. |
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Application of Molecular Parameters in Forecasting of Mesomorphism of Heterocyclic Star-Shaped Discotic Compounds
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M. I. Kovaleva, O. B. Akopova
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Author affiliations
Nanomaterials Research Institute, Ivanovo State University,
39 Ermak St., Ivanovo, 153025, Russia
E-mail: arrow37@yandex.ru
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Abstract
New series of 62 star-shaped discotic heterocyclic compounds with the established type of mesomorphism, which are promising materials for the nanotechnology industry, was investigated. Simulation and optimization of their models by the HyperChem software package were made. The applicability of the columnar mesomorphism forecasting method using molecular parameters for star-shaped discotic heterocyclic compounds was established. The most efficient algorithms for division of molecular structure on the сentral and peripheral parts were found. To increase the reliability of the mesomorphism forecast for similar compounds we proposed new molecular parameters (KSps, MSps), which take into account the length and the weight of the spacer of a star-shaped compound.
Keywords: star-shaped discotic mesogens, heterocyclic compounds, molecular design, prognosis of mesomorfism, molecular parameters
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