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Zhidk. krist. ikh prakt. ispol'z. = Liq. Cryst. and their Appl., 2012, 1, 73—81.
Molecular Ordering of 2,5-Bis-(4-Вutylphenyl)Pyrazine at Phase Transition Temperatures – Computer Simulation
T. R. Prosochkina, R. G. Shestakova, E. А. Kantor, K. G. Kichatov
Author affiliations Ufa State Petroleum Technological University
Russia, Republic Bashkortostan, Ufa, 450062, Kosmonavtov str., 1. E-mail: email@example.com
Abstract The computer simulation of 2,5-bis-(4-butilphenyl)pyrazine is executed. The probability of each configuration of dimers (stacking, in-plane and terminal) is defined on the bases of values energy of intermolecular interaction. It is established that the sliding one molecule over the other in dimers of 2,5-bis-(4-butilphenyl)pyrazine it is energetically allowed for a small range of distance, which provided the preservation of orientation of molecules in a mesophase. The relationship between the translation rigidity of molecules in dimers and shown liquid crystal properties is revealed.