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

Abstract

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-phenyl-ethoxy)-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 (1H and 13C 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 P21 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 and first and second hyperpolarizabilities, linear refractive index and the third-order nonlinear susceptibility were calculated as function of the electric field frequency. The -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.