DFT quantum chemical studies of (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline

Abstract

The molecular geometry and electronic properties of the Schiff base compound (E)-4-Bromo-N-(2-chlorobenzylidene)-aniline in the ground state have been investigated using the density functional theory method (B3LYP) with 6-31G(d) basis set. Besides, important nonlinear properties such as the electric dipole moment (mu), polarizability (alpha) and the first hyperpolarizability (beta) values of the compound were computed using B3LYP quantum chemical calculation. The first hyperpolarizability of the molecule shows that this compound can be a good candidate as nonlinear optical material. The atomic charges and frontier molecular orbital energies were also performed. In addition to that, the molecular electrostatic potential has been mapped primarily and the intramolecular contacts have been interpreted using natural bond orbital analysis.