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

Abstract
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