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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2012, 3, 31—36.
Comparative analysis of mesomorphism prognosis for porphyrin and phthalocyanine derivatives by two different methods
N. V. Bumbina, I. Yu. Luk'yanov, O. B. Akopova, N. V. Usol'tseva
Author affiliations Ivanovo State University, Nanomaterials Research Institute
153025 Ivanovo, Ermak Str., 39. E-mail: email@example.com
Abstract The data on the molecular design of porphyrin and phthalocyanine derivatives are presented. Construction of molecular models and their optimization using the HyperChem program were performed by MM+ method and the method of molecular dynamics. The prog-nosis of mesomorphism characteristic for discotic mesogens was implemented. As predicted by both methods, octacarboxypyrazinoporphyrazine (1), -pyridinoporphyrazine (2) and octa-carboxyphthalocyanine (3) should not possess mesomorphism, whereas 5-(4'-carboxyphenyl)-10,15,20-tris(4'-hexadecyloxyphenyl)porphin (4) is inclined to form columnar mesophases. The data obtained by two different methods are in good agreement with each other and corre-lated with the experimental results.
Keywords: mesogen, porphyrin and phthalocyanine derivatives, simulation, prognosis of mesomorphism, molecular parameters