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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., 2013, 3, 63—72.

Prognosis of Mesomorphism for Heterosubstituted Phthalocyanine Copper Complexes

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

Author affiliations
1Ivanovo State University, Nanometarials Research Institute
153025 Ivanovo, Ermak Str., 39. 
2Ivanovo State University of Chemistry and Technology, Institute of Macroheterocycles
153000 Ivanovo, Sheremetevsky pr., 7

The data on the molecular design of novel series of phthalocyanine derivatives are presented. Modeling of 46 compounds and their optimization were carried out in the HyperChem program using MM+ method. The prognosis of mesomorphism characteristic of discotic mesogens was performed. It was determined by the prognosis that only 12 of the 46 compounds showed thermotropic mesomorphism. For 43 compounds the prognosis results were correlated with the published experimental data. Correspondence of prognosis with experimental data was observed for 37 of 43 known compounds considering possible manifestation of latent mesomorphism. Thus, the accuracy of prediction in this case is 86 %.

Keywords: mesogen, phthalocyanine derivatives, simulation, mesomorphism prognosis, molecular parameters

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