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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: nv_usoltseva@mail.ru

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