Chalcone as Potential Nonlinear Optical Material: A Combined Theoretical, Structural, and Spectroscopic Study

Abstract

In this work, we propose the synthesis of a novel bromine chalcone (E)-3-(2-bromophenyl)-1-(2-((phenylsulfonyl)­amine))­phenyl)­prop-2-en-1-one (BRC) that has been crystallized by the slow evaporation technique. The second-order molecular optical scattering and two-photon absorption­(2PA) spectrum of the BRC molecule dissolved in dimethyl sulfoxide (DMSO) were evaluated by using hyper-Rayleigh scattering and the femtosecond tunable Z-scan techniques. The first-order hyperpolarizability of BRC dissolved in DMSO was estimated by using a simplified two-level model, in which one- and two-photon absorption parameters were used as input information to the model. The BRC crystal was characterized from single-crystal X-ray diffraction (XRD) and spectroscopy analyzes. Also, the thermogravimetric analyses and the fluorescence spectra were obtained. In addition, an ab initio calculation method, which includes the Møller–Plesset perturbation theory (MP2) and the density functional theory (DFT) at the CAM-B3LYP level, was used to estimate the crystal linear refractive index and the third-order electric susceptibility. Also, the average first hyperpolarizability of BRC molecules dissolved in DMSO was calculated and compared with the experimental results. The obtained values are good and qualify the BRC crystal as a potential candidate for application in nonlinear optical devices.

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

“…Here the large 6-311+G(d) Pople split-valence basis set is used combined with the CAM-B3LYP. In favor of usingthe PCM model, recent theoretical studies of NLO properties of molecules immersed in solvent media have shown a good agreement with the experimental data for the Hyper-Rayleigh Scattering first hyperpolarizability [5,13,21,25].…”

“…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].…”

Study of the hyper-Rayleigh scattering first hyperpolarizability of a chalcone derivative in various solvent media

“…However, for the dynamic case an increase in the electric parameters as a function of the dielectric constant presents oscillations. In DMSO, which is a common solvent medium used in the HRS experiment, the varies from 44 × 10 −30 (static case) to 86 × 10 −30 (dynamic case); these values are great as compared with the values for other organic compounds [21].…”

A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study

“…For these reasons, there is a pressing need to find novel materials with efficient applicability in the field of optoelectronics and photonics. Although the biological uses of chalcones have been investigated widely in recent times, the use of chalcones as potential optoelectronic materials is still a topic of great research interest [4]. Often, in a bid to get around the reported poor luminescence properties of chalcone-based organic molecules, partly due to the quenching pro-cesses from the intramolecular torsional motions and cis-trans isomerization in the α, β-unsaturated ketone moiety, the complexation method is often a way out towards improving their optical properties [3] [13].…”