Novel nitro based chalcone derivative single crystals: characterization on structural, linear optical, thermal, and third-order nonlinear optical properties

Crystals of “(2E)-1-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one” (NPTMP) are grown by slow solvent evaporation technique. The compound purity and presence of functional group elements in the material were identified from the spectroscopic techniques (FT-IR and ˡH-NMR). The single-phase formation in the bulk powder crystalline sample has been confirmed from powder XRD analysis. The intermolecular interaction and structure-related parameters were obtained and analyzed by utilizing single-crystal XRD data. Using single-crystal XRD data (CIF file), display of the intermolecular interactions and contribution of H···H and H···O/O···H interaction have been obtained. The molecule is mapped over dnorm, de, di, curvedness, shape index, and electrostatic potential by generating the Hirshfeld’s surface of NPTMP molecule. The linear optical absorbance and optical bandgap of the material have been confirmed by UV–VIS–NIR spectroscopic technique. The thermal stability of the crystal NPTMP is obtained from TGA/DTA/DSC techniques. The surface morphology of the crystal is collected from scanning electron microscopy (SEM) and the electronic contribution of hyperpolarizability parameters is obtained from MOPAC 2016 software. The third-order nonlinear optical properties were studied by the Z-scan technique using CW DPSS laser operating at 532 nm wavelength. The molecule exhibits a comparatively moderate optical limiting response due to reverse saturable absorption (RSA).