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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., 2014, 14 (2), 83—89. |
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Prognosis of Mesomorphism for Heterosubstituted Nikel Phthalocyanines
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O. B. Akopova1, N. V. Bumbina1, N. V. Usol'tseva1, S. A. Znoiko2, V .E. Maizlish2, G. P. Shaposhnikov2
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Author affiliations
1Nanomaterials Research Institute, Ivanovo State University
Ermak str., 39, 153025 Ivanovo, Russia.
E-mail: n_bumbina@mail.ru
2Research Institute of Macroheterocyclic compounds, Ivanovo State University of Chemistry and Technology,
Sheremetievsky Ave, 7, 153000 Ivanovo, Russia.
E-mail: znoykosa@yandex.ru
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Abstract
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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