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

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.

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

Molecular Ordering of 2,5-Bis-(4-Вutylphenyl)Pyrazine at Phase Transition Temperatures – Computer Simulation