Prediction of the phase type based on computer simulation of molecular ordering in nitrogen-containing heterocyclic compounds

Abstract

Computer simulation 3,6-bis(4-butylphenyl)-1,2,4,5-tetrazine, 2,5-bis(4-butylphenyl)pyrazine, 2,5-bis(4-butylphenyl)pyrimidine and 3,6-bis(4-butylphenyl)pyridazine dimers differing in the configuration has been performed. The molecular ordering was estimated basing on the molecular movements dynamics in dimers over a range of temperature. It has been shown that coefficients of translational rigidity can serve as efficient measure to determine the relationship between the compounds structure and their phase properties. The value of the rigidity coefficient has been found to quantitatively characterize the type of the phase (crystalline, liquid-crystalline, or liquid) of the nitrogen-containing heterocyclic compounds.