Quantum chemical computational studies on 4-Fluoro-N-(4-hydroxybenzylidene)-aniline

Density functional theory calculations of the molecular structure have been performed at B3LYP/6-31G(d) level of theory for the title compound. To investigate the nonlinear optical properties of the title compound, the electric dipole moment, the polarizability and the first hyperpolarizability were calculated using the DFT/B3LYP method with the 6‐31G(d) basis set. According to results, the title compound exhibits nonzero hyperpolarizability value revealing second order nonlinear optical behavior. In order to investigate reactive sites for electrophilic or nucleophilic sites for the investigated molecule, the molecular electrostatic potential at the B3LYP/6‐31G(d) basis optimized geometry was also calculated. Besides, atomic charges, and molecular orbital energies have been investigated of the title compound using the densitiy functional theory calculations. The highest occupied molecular orbital and the lowest-lying unoccupied molecular orbital are mostly the pantibonding type orbitals. The value of the energy separation between the HOMO and LUMO is quite large.