Computational simulation of the molecular ordering of 3,6-bis(4-butylphenyl)[1,2,4,5]tetrazine at the phase transition temperatures

Computational simulation of 3,6-bis(4-butylphenyl)[1,2,4,5]tetrazine was carried out. Based on the energy of intermolecular interactions of dimers was determined the probability of each configuration (stacking, in-plane and terminal). It was revealed that in the 3,6-bis(4-butylphenyl)[1,2,4,5]tetrazine dimers the sliding of the molecules relative to each other is energetically allowed in the narrow range of distances that provides retaining orientation of the molecules in the mesophase. The relationship between the translational rigidity of the molecules in the dimer and nematic properties was revealed.