Crystal structure, third-order nonlinear optical property relationship, density functional theory, and in silico bio activity of organic non-centrosymmetric crystal (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one

Synthesis, crystallization, and in silico docking studies and third-order nonlinear optical (NLO) properties of (E)-1-(thiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one (TPT) are outlined in the article. The molecular structure of TPT was established by a single-crystal X-ray diffraction study. The intermolecular interactions in the solid state were analyzed through Hirshfeld surface analysis (HSA). The third-order nonlinear optical properties were explored using open- and closed-aperture Z-scan techniques. The nonlinear co-efficient η₂, third-order nonlinear susceptibility χ, and nonlinear absorption co-efficient β for the crystals are found to be 3.76E⁻¹⁰ cm²/W, 4.60E⁻⁰⁸ esu, and 2.92E⁻⁰⁶ cm/W, respectively. Density functional theory (DFT) calculations were used to optimize the molecular structure and band gap. Frontier orbital calculations showed a band gap of 4.18 eV for TPT and its value is in excellent agreement with the experimental value of 4.12 eV which is calculated by Tauc’s plot. To study the substance’s effectiveness as an anti-COVID target, in silico docking studies were performed with suitable receptors, and TPT is found to be a promising bioactive drug.