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 energy was calculated from the HOMO-LUMO energies difference in several solvent media. The EPAF crystal intermolecular interactions were studied by the Hirshfeld surface analysis. The third-order electric susceptibility χ(3) of the crystal EPAF was also calculated, indicating the EPAF crystal as a promising candidate for NLO applications in photonic and optoelectronic devices.
Highlights
In recent years, the use of organic crystals as nonlinear optical (NLO) materials has been growing motivated by the easy manipulation of these crystals, which allow controlling the material NLO properties [1]
The compounds that have a high nonlinearity are of great interest for the field of nonlinear optics, since they make up the manufacture of devices that operate with high speed [9, 13]
The optimized geometry in gas phase and in several solvent media of the EPAF structure was analyzed through the root mean square deviation (RMSD) of the overlap between the molecular geometry determined by X-ray and the theoretical results obtained in the presence of solvent media; the H-atoms were disregarded in view of their uncertainties in X-ray position refinement
Summary
The use of organic crystals as nonlinear optical (NLO) materials has been growing motivated by the easy manipulation of these crystals, which allow controlling the material NLO properties [1]. Schiff bases are aldehyde or ketone-like compounds in which the carbonyl group is replaced by animine or azomethine group They are widely used for industrial purposes and exhibit a broad range of biological activities, as antibacterial, anticancer, anti-inflammatory, and antitoxic properties as stated by Lozier et al [14]. The compounds of this group have a potential for use in optical memory device, because they form coordinating or grid polymers. A Schiff base derivative (E)-4-[({4-[(pyridin-2ilmetilideno)amino]phenyl}amino)-metil]fenol (EPAF) with molecular formula C19H17N3O has been synthesized, crystallized, and structurally characterized by Faizi et al [15]. These authors used the density functional theory (DFT) at B3LYP/6-311G(d,p) level to calculate geometrical parameters of the EPAF single molecule and compare them with the Advances in Condensed Matter Physics
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