Prediction of the linear and nonlinear optical properties of a schiff base derivatives via DFT

Abstract

In this work, the density functional theory (DFT) calculation combined with a polarizable continuum model (PCM) was used to study the solvent media effects on the electrical and geometrical behaviors of the Schiff-base derivative, (E)-4-[({4-[(pyridin-2- ilmetilideno)amino]phenyl}amino)-metil]fenol (EPAF).The linear and nonlinear optics parameters, as the dipole moment, linear polarizability, and first and second hyperpolarizabilities, were calculated at DFT/B3LYP/6-311+G(d) level, for the EPAF molecule in several solvent media. The dynamic behavior of the Hyper-Rayleigh Scattering (HRS) first hyperpolarizability was studied as function of the electric field frequency.The results presented for HRS first hyperpolarizability suggest that the studied crystal has good nonlinear optical properties. In addition, the gap energywas calculated fromtheHOMO-LUMOenergies difference in several solventmedia.The EPAF crystal intermolecular interactionswere studied by theHirshfeld surface analysis.The third-order electric susceptibility 𝜒(3) of the crystal EPAFwas also calculated, indicating the EPAF crystal as a promising candidate for NLOapplications in photonic and optoelectronic devices.