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Abstract
Biphenyl compounds are very well known for their liquid crystalline behaviour. In this paper, molecular ordering, transition temperature and related parameters of biphenyl-4-carboxylic acid have been explained on the basis of inter-molecular interaction energy studies. Second order perturbation therory with multicentred-multipole approximation has been employed to evaluate interaction energies with the help of quantum-mechanical charge distribution. Stacking, in-plane and terminal interaction energy values between a pair of molecules have been reported. Results have been discussed in view of experimental evidences.