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.

(E)-1-(噻吩-2-基)-3-(对甲苯基)prop-2-en-1-one的合成、结晶、计算机对接研究和三阶非线性光学 (NLO) 性质( TPT ) 已在文章中概述。TPT的分子结构是通过单晶 X 射线衍射研究确定的。通过赫什菲尔德表面分析（HSA）分析固态下的分子间相互作用。使用开孔和闭孔 Z 扫描技术探索了三阶非线性光学特性。晶体的非线性系数η ₂、三阶非线性磁化率χ和非线性吸收系数β分别为3.76E ^-10 cm ² /W、4.60E ^-08 esu和2.92E ^-06  cm /W，分别。使用密度泛函理论（DFT）计算来优化分子结构和带隙。前沿轨道计算显示TPT的带隙为4.18 eV ，该值与Tauc图计算的实验值4.12 eV非常吻合。为了研究该物质作为抗新冠病毒靶点的有效性，我们用合适的受体进行了计算机对接研究，发现TPT是一种有前途的生物活性药物。