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O. B. Akopova¹, N. V. Bumbina¹, N. V. Usol'tseva¹, T. V. Tikhomirovа², V. E. Maizlish², G. P. Shaposhnikov²

Author affiliations
¹Nanomaterials Research Institute, Ivanovo State University,
39 Ermak St., Ivanovo, 153025, Russia
E-mail: nv_usoltseva@mail.ru
²Research Institute of Macroheterocyclic compounds, Ivanovo State University of Chemistry and Technology,
7 Sheremetievsky Ave., Ivanovo, 153000, Russia
E-mail: ttos@isuct.ru

Abstract
Molecular design and simulation of a new series of tetra-4-(benzoyloxy)phthalocyanine copper (II) complex derivatives were performed. Molecular models of 11 compounds were built and optimized with the help of the HyperChem program by the MM⁺ method. Using these models and the CMP ChemCard computer software a prognosis of mesomorphism typical for discotic mesogens was performed for these compounds. An optimal algorithm of dividing the molecular structure for the central and peripheral parts has been found. It was established that six of the 11 compounds designed are capable to form columnar mesophases, two compounds may show latent mesomorphism, while the last compounds can not display mesomorphism typical for discotic mesogens. The forecast results correlated with previously published experimental data. The reliability of the forecast is 72–73%.

Keywords: mesogens, copper complexes, phthalocyanine derivatives, computer simulation, prognosis of mesomorphism, molecular parameters