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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, 2, 60—67.

Analysis of Molecular Ordering of 2,5-Bis-(4-Вutylphenyl)Pyrimidine at Phase Transition Temperatures

T. R. Prosochkina, R. G. Shestakova, E. A. 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-butylphenyl)pyrimidine is executed. The probability of each configuration of dimers (stacking, in-plane and terminal) is defined on the basis of energy values of intermolecular interaction. It is established that the sliding of one molecule over the other in dimers of 2,5-bis-(4-butylphenyl)pyrimidine is energetically allowed in the narrow range of distances, which provides the preservation of orientation of molecules in a mesophase. The relationship between the translation rigidity of molecules in dimer and liquid crystal properties is revealed.

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

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