Abstract
In the present paper, electronic structure and electro-optical properties of 4-(4-ethoxybenzilideneamino) benzoic acid (eBABA), a pure nematic liquid crystal have been examined using DFT-B3LYP/6‒31G(d,p) method. This liquid crystal transforms from crystal to nematic phase at 215°C and nematic to isotropic phase at 290°C. Molecular electrostatic potential, HOMO and LUMO surfaces have been scanned. Electro-optical parameters such as the dipole moment, polarizability, anisotropy in polarizability, molar refractivity along with some electronic parameters such as ionization potential, electron affinity, chemical hardness and absolute electronegativity of eBABA molecule have been calculated. Further, infrared (IR) spectrum has been analyzed so as to examine the functional groups of eBABA liquid crystal molecule.
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