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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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Rus Eng


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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. 

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.

Keywords: mesophase, computer simulation, intermolecular interactions, dimmers, quantum chemistry, translation rigidity

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