Synthesis, crystal growth, spectroscopic characterization and DFT studies of 4-(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CPNP) single crystal as a nonlinear optical (NLO) material

Abstract An organic nonlinear optical single crystal of 4-(E)-1-(4-chlorophenyl)-3-(4-nitrophenyl) prop-2-en-1-one [CPNP] was synthesized and its single crystal grown by solution growth technique. XRD analysis of the CPNP single crystal confirms that the crystal belongs to orthorhombic system with non centrosymmetric space group Pna21. The characteristic functional groups in the crystal were identified by FT-IR analysis. The CPNP crystal exhibits an optical transparency of 76% with optical band gap energy of 2.88eV. The HOMO-LUMO energy gap calculated from DFT for a single-molecule in the gas phase was found to be 3.88 eV. The thermal stability of the CPNP crystal was analyzed by TGA/DSC analysis. The CPNP crystal exhibits photoluminescence property with strong emission at 615nm in the orange red region. The LDT value of the CPNP crystal was found to be 1.72 GW/cm2. The SHG efficiency of CPNP crystal is 0.75 times greater than that of standard urea.