Quantum mechanical studies of p-azoxyanisole and identification of its electro-optic activity

Liquid crystals (LCs) are used in displays, visors, navigation systems and many more. Amongst a wide range of LCs, p-azoxyanisole (PAA) is considered to be an active LC. Focusing on different properties of this molecule, in the reported study, the theoretical identification of quantum mechanical parameters and the identification of electro-optic properties are carried out. Different functional theories such as B3LYP, M06-2X and M06L are used along with three basis sets 6-31G**, 6-311G and 6-311G**. A comparative study revealed that the M06-2X method produces higher values of band gap, ionization potential, electronegativity and electronic global hardness while M06L produces lower values and B3LYP gives intermediate values. Nonlinear optical properties of liquid crystals are evaluated. The nonlinear optical properties obtained for a PAA liquid crystal are much higher than those of urea. Due to its high nonlinear optical properties, our liquid crystal can be used in the field of telecommunication and optical interconnection. The order parameter and birefringence are calculated with variable electric field. We found out that the order parameter and birefringence increase with a gradually increasing electric field, which suggests that the PAA liquid crystal can be used for developing electro-optic and tunable metamaterial devices.