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

The Journal of Physical Chemistry. a
Jean M F CustodioHamilton B Napolitano

Abstract

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 obta...Continue Reading

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