New, High Efficiency Nonlinear Optical Chalcone Co-Crystal and Structure–Property Relationship

In our present study, we attempted to grow the single crystals of (2 E )-1-(4-chlorophenyl)-3-[4-(methylsulfanyl)phenyl]prop-2-en-1-one by making use of the slow evaporation solution growth technique at room temperature. But the single crystal X-ray diffraction technique revealed that the grown crystal was a co-crystal with molecular formula C 16 H 13 Br 0.66 Cl 0.34 OS (4Br4MSP/4Cl4MSP). The presence of functional groups in the molecular structure is confirmed by Fourier transform infrared (FT-IR) spectroscopy. The UV–vis–NIR absorption spectrum shows that this co-crystal has a good transparency window for optical application. Second harmonic generation (SHG) analysis was done to explore nonlinear optical (NLO) characteristics of the material, and the co-crystal was found to have the highest SHG efficiency when compared with all the co-crystals reported in the literature.