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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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Rus Eng


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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2014, 14 (2), 83—89.

Prognosis of Mesomorphism for Heterosubstituted Nikel Phthalocyanines

O. B. Akopova1, N. V. Bumbina1, N. V. Usol'tseva1, S. A. Znoiko2, V .E. Maizlish2, G. P. Shaposhnikov2

Author affiliations
1Nanomaterials Research Institute, Ivanovo State University
Ermak str., 39, 153025 Ivanovo, Russia. 
2Research Institute of Macroheterocyclic compounds, Ivanovo State University of Chemistry and Technology,
Sheremetievsky Ave, 7, 153000 Ivanovo, Russia. 

Molecular design and simulation of mix-substituted nickel phthalocyanines’ new series was carried out by MM+ method using HyperChem software package. Molecular models of 18 compounds were constructed and optimized. Then the prognosis of mesomorphism characteristic of discotic mesogens was performed. According to the prognosis only 5 compounds of this series may exhibit columnar or nematic thermotropic mesomorphism. Results of prognosis for 17 compounds are correlated with experimental data published earlier. Reliability of the prognosis is 81 %. Key words: mesogen, phthalocyanine derivatives, computer simulation, mesomorphism prognosis, molecular parameters.

Keywords: мезоген, производные фталоцианина, компьютерное моделирование, прогноз мезоморфизма, молекулярные параметры.

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