Synthesis, crystal growth, studies on vibrational spectroscopy and nonlinear optical properties of 4-methoxy-4′-chlorochalcone

•Good optical transparent chalcone crystals of 4MCC has been grown.•Investigate vibrational frequencies by factor group analysis, FTIR and FT-Raman.•The second harmonic efficiency of the crystal is higher than that of urea.•The Microhardness test reveals that the crystal is satisfies the normal indentation size effect.•First order hyperpolarisability and HOMO–LUMO were performed by DFT calculation.

Good quality organic non linear optical (NLO) crystals of 4-methoxy-4′-chlorochalcone (4MCC) have been grown by slow evaporation solution growth method. The grown crystals were investigated with various spectroscopy techniques such as the structural confirmation by powder XRD. The various vibration frequency of the crystal are investigated by factor group analysis, FTIR and FT-Raman spectrum. The crystal has wide range of transparency in visible region investigated by UV–vis spectrum. Using SHG powder method, the SHG efficiency of the title crystal was greater than that of urea. The mechanical properties of grown crystal was studied by Vickers microhardness tester and the load dependence hardness was observed. The first order hyperpolarizability (β) and HOMO–LUMO analysis of the title compound was theoretically investigated by GAUSSIAN 03 package.

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