Molecular structure and interaction energy studies of 4, 4′-methoxy bis-hydrazone

Molecular structure of 4, 4′-methoxy bis-hydrazone (MBH) consists of a rigid core, which serves as the mesogenic unit and flexible chain at the terminal ends. It transforms from crystal to nematic at 172.4 °C and nematic to isotropic phase at 180.0 °C. In the present paper, geometrical parameters and charge distribution of the MBH molecule have been investigated using an ab-initio method, GAMESS with HF/6-31G(d,p) basis set. Molecular electrostatic potential (MEP), HOMO and LUMO surfaces have also been scanned. Further, stacking and in-plane (side by side and end to end) interactions between a pair of MBH molecules have been evaluated employing second order perturbation theory along with multicentred-multipole expansion technique. Results have been used to elucidate the liquid crystalline behaviour of the system.