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

In this work, we propose the synthesis of a novel bromine chalcone (E)-3-(2-bromophenyl)-1-(2phenylsulfonylamine)-phenyl)prop-2-en-1-one (BRC) that has been crystallized by slow evaporation technique. The second order molecular optical scattering and two-photon absorption(2PA) spectrumof the BRC molecule dissolved in Dimethyl Sulfoxide (DMSO) were evaluated by using Hyper Rayleigh Scattering and 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 (DRX) 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 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 BRC crystal as a potential candidate for application in nonlinear optical devices.