Investigations on the physico chemical properties of 4-bromochalcone single crystals for nonlinear optical applications

Good quality yellow transparent single crystals of 4-bromochalcone (4BC) crystal have been synthesized and grown by slow evaporation solution growth method. The UV–Vis spectra was recorded for the grown crystal. The thermal behavior of the title crystal was studied. Fourier transform infrared and Raman spectral studies were performed for analyzing and assigning the vibrations and to identify the functional groups. The relative SHG efficiency of the material was investigated to explore the NLO characteristics for the first time in the literature. The SHG efficiency of the material is found to be 1.14 times greater than urea. Hyperpolarizability and HOMO–LUMO analysis of 4-bromochalcone (4BC) were performed with the help of Density Functional Theory (DFT) calculations using Gaussian 03 software.

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► Good optical transparent chalcone crystal of 4-bromochalcone was synthesized.
► Single crystals were grown by slow evaporation solution growth method.
► The second harmonic efficiency of the crystal is higher than that of urea.
► The TGA reveals that the crystal is stable up to its melting point 305 °C.
► First order hyperpolarizability and HOMO–LUMO were performed by DFT calculation.