DFT study and electro-optic characterization of a biphenyl benzoate based ferroelectric liquid crystal

The molecular properties of a biphenyl benzoate based ferroelectric liquid crystal compound were estimated using DFT/6-31G method. Non Linear Optical properties of the compound have been estimated by calculating its polarizability and hyperpolarizability. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) and Infrared (IR) spectra have been simulated. Global parameter and a few thermodynamic parameters have also been calculated. The phase sequence has been confirmed by polarizing optical microscopy. The spontaneous polarization and rotational viscosity of the compound have been measured. From results the efficacy of the compound in NLO or electro optical applications have been inferred.