Theoretical study of molecular ordering in a nematic liquid crystal

Analysis of molecular ordering in a nematic liquid crystal, namely Terepthal-bis-4-n-butylaniline (TBMA) has been carried out using computer simulation techniques. Net charge and dipole moment components located at various atomic centres of the molecule have been computed by CNDO/2 method. Modified second-order perturbation theory valid at intermediate range has been used to evaluate the intermolecular interactions between a pair of molecules during stacking, in-plane and terminal interactions. Probability of occurrence of a configuration has been estimated using Maxwell-Boltzmann formula. Results have been discussed in light of other theoretical and experimental observations with an aim to explain molecular ordering in nematogens.