Growth and characterization of a new chlorine substituted chalcone: A third order nonlinear optical material

In this present study, the structural, molecular, electronic, thermal studies, and the nonlinear optical (NLO) properties of a newly synthesized chalcone derivative 3-(2-chloro-phenyl)-1-[3-(2-oxo-2-phenylethoxy)-phenyl]-propan-1-one (CPPO) were performed. The molecular structure of titled compound was described by single crystal X-ray diffraction, nuclear magnetic resonance spectroscopy (H-1 and C-13 NMR) and thermal analysis (TGA-DTG analysis). The supramolecular arrangement in solid state was confirmed by Hirshfeld surface analysis and 2D-fingerprint plots. The CPPO compound was crystallized on non-centrosymmetric monoclinic space group P2(1) and the supermolecule approach (SM) at DFT/CAM-B3LYP/6-311++G(d,p) level was used to analyze the nonlinear optical properties in crystalline environment. The total moment of dipole, the averages of linear polarizability alpha(-omega;omega) and first and second hyperpolarizabilities, linear refractive index and the third-order nonlinear susceptibility (chi((3))) were calculated as function of the electric field frequency. The chi((3))-value of the CPPO crystal at 532 nm is 266 times greater than the experimental result of organic crystal (2E)-1-(3-bromophenyl)-3-[4(methylsulfanyl) phenyl]prop-2-en-1-one [1], demonstrating that CPPO crystal has good potential for use as NLO material. (C) 2019 Elsevier B.V. All rights reserved.