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 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.

Tautomeric influence on the photoinduced birefringence of 4-substituted phthalimide 2-hydroxy Schiff bases in PMMA matrix

“…They exhibiting suitable optical parameters, as discussed above, with potential application in reversible optical storage devices, diffraction optical elements, polarization holographic recording, optical switches, etc. [68][69][70][71][72][73][74][75][76].…”

In silico screening of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate and some of its derivatives for their NLO activities using DFT

“…Nonlinear optical (NLO) materials are attracting much attention in recent times due to their fascinating applications in diverse fields of advanced technology, especially in optoelectronic and photonic technologies, where light is used as an information carrier [1][2][3][4]. Applications of NLO materials include their usage in modern communication technologies, optical switches and sensors, harmonic generators, modulators, optical computing, optical data processing, all-optical switching, optical data storage, optical limiting effects and holography [3,[5][6][7][8][9][10]. Researchers are tirelessly devising new strategies for designing high-performance optoelectronic materials in view of achieving higher NLO responses with good optical transparencies [11].…”

“…Schiff bases, which are compounds with the general formula R 1 R 2 C=N−R 3 , where R represents an alkyl or aryl group, exhibit significant intramolecular charge transfer [7], a possible reason for which they are often used as thin-film organic solar fluorescence materials as well as in organic light-emitting diodes and optical sensors [19]. As such, they are potential candidates for NLO applications, especially when composed of strong electron donor and/or acceptor groups [23,25].…”

“…Such molecules are described as push-pull or D-π-A molecules [8,[17][18][19]. Intramolecular charge transfer between D and A in these push-pull molecules is responsible for their NLO activities [5,7,17,20,21]. This shift in electron density, which may result in second-order and/or third-order polarizability, is an important property of NLO materials [22,23].…”

PCM-DFT Investigation on the Linear and Nonlinear Optical Properties of Two Triazole Derivatives in Different Solvents

“…The study of organic materials exhibiting nonlinear optical properties has been of great interest in the recent years, partly due to the ease handlingof these compounds as compared with inorganic materials.Organic materials with large third-order nonlinear optical (NLO) properties are promising for several applications in photonic technologies [1,6,7,14,17,30,31]. Triazole and its derivatives, as the 1, 2, 3-triazole, have a simple structure exhibiting interesting nonlinear optical properties [1,5,28] and in addition present a number of functionalities in the fight against pathologies, such as antimycotic [12], antiviral [15], anticonvulsant [8], antidepressant [26], anti-inflammatory [16], antifungal [9] and analgesic [22].…”