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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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Journal



Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2013, 4, 45—52.





Prognosis of Mesomorphism for Heterosubstituted Metal-Free Phthalocyanines



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

Author affiliations
1Nanomaterials Research Institute, Ivanovo State University,
153025 Ivanovo, Ermak str., 39. 
E-mail: n_bumbina@mail.ru
2Research Institute of Macroheterocyclic Compounds, Ivanovo State University of Chemistry and Technology,
Sheremetevsky av. 7, 153000 Ivanovo, Russia

Abstract
With the aim of directed synthesis of discotic mesogenic compounds a molecular design of novel series of phthalocyanine derivatives was made. Models of 21 molecules were built and their optimization was carried out with the help of the HyperChem program using MM+ method. The prognosis of mesomorphism characteristic of discotic mesogens was performed. The prognosis showed that only 5 compounds from the studied series exhibit thermotropic mesomorphism of columnar or nematic type.The forecast results for 16 compounds were compared with previously published experimental data. For 13 of the 16 compounds (taking into account a possibility of latent mesomorphism existence) the agreement between predicted and experimental data was found. Thus, the accuracy of the prediction in this case is 81%.

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





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