Effect of charge transfer and structure property relationship in D-π-A system

In the present paper the chalcone belonging to D-π-A type push-pull system has been synthesized and the single crystals were grown by controlled solution evaporation technique. The grown single crystals were subjected to NMR, FTIR and powder X-ray diffraction technique to confirm the compound. The linear optical cut-off was found to be at 442 nm. The SHG efficiency was determined in powder form and was found to be 1.57 times that of KDP. The titled chalcone was found to be stable up to 106 °C. The DFT calculations revealed that the intermolecular interaction assisted molecular alignment play a crucial role in SHG. The un-optimal alignment of the molecules in the crystal structure resulted in decreased intermolecular charge transfer in the crystal. The structure-property relation is presented based on the experimental and DFT calculations.