Crystal structure, synthesis, growth and characterization of a non-linear chalcone crystal: (2E)-1-(4-chlorophenyl)-3-(4-diethylaminophenyl)-prop-2-en-1-one

A novel chalcone derivative (2E)-1-(4-chlorophenyl)-3-(4-diethylaminophenyl)-prop-2-en-1-one (CPDAPP) was synthesized and crystallized by slow evaporation growth method. Single crystal X-ray diffraction analysis confirmed the monoclinic system of the compound with P2(1)/c space group. The molecular structure was confirmed by using FT-IR, FT-Raman, H-1 NMR and C-13-NMR studies. Transparency of CPDAPP crystal was studied by UV-Vis spectrum analysis and band gap was found to be 2.7 eV. Thermo gravimetric analysis and DSC measurements revealed thermal stability, material decomposition and melting point of the grown crystal. Photoluminescence spectrum revealed emission peaks in green region. The third-order nonlinear optical properties of CPDAPP was investigated in DMF using Z-scan technique with continuous wave (CW) DPSS laser at 532 nm wavelength. The title chalcone exhibited significant two-photon absorption, negative nonlinear refraction (n2 = - 1.25 x 10(-8) cm(2) W-1) and optical limiting threshold = 1.91 kW/cm(2) under the CW regime. A comprehensive theoretical study was carried out on the molecule of CPDAPP using density functional theory (DFT) and compared with experimental results. The optimized geometry and frontier molecular orbitals were calculated by employing B3LYP/6-31++G(d,p) level of theory. The optimized molecular structure was confirmed computationally by IR and Raman vibrational and H-1 NMR and C-13-NMR spectral analysis. The static NLO properties such as dipole moments (mu), polarizability (alpha), first (beta) and second order hyperpolarizability (gamma) were computed. The electronic excitation energies and HOMO-LUMO band gap for CPDAPP were also determined by DFT. The experimental and theoretical results were in good agreement and the NLO study shows that CPDAPP molecule can be a promising material for nonlinear optical applications. (C) 2021 Elsevier B.V. All rights reserved.