ABSTRACT The aim of this work is to present results of both experimental and theoretical studies of 2–thioxo–3–N, (4–methylphenyl) thiazolidine–4–one. In this paper, we present the chemical synthesis of 2–thioxo–3–N, (4–methylphenyl) thiazolidine 4–one followed by spectroscopy study. The applying of 1H and 13C nuclear magnetic resonance (NMR), ultraviolet–visible (UV–vis) spectroscopy, performed its structural characterization. UV–vis measurements showed absorption between 250 and 350 nm. The optical gap energy is calculated using the Tauc method, which comes out to be around 3.91 eV. Density functional theory (DFT) computations were adopted for the geometry optimization of this compound and to evaluate their static polarizability (the mean polarizability and the polarizability anisotropy ) and static first hyperpolarizability (the electric field–induced second harmonic generation (EFISHG) and the hyper–Rayleigh scattering (HRS) ) using several functionals. These static electrical properties are studied in detail. An inverse relation between the first hyperpolarizability and the HOMO–LUMO gap has been obtained for the 2–thioxo–3–N, (4–methylphenyl) thiazolidine–4–one. Based on these results, we can conclude that the synthesized molecule is considered as a good candidate for optoelectronic device applications. GRAPHICAL ABSTRACT

中文翻译：

---

新型 2-thioxo-3-N,(4-methylphenyl) thiazolidine-4 one 的线性和非线性光学响应的​​合成和 DFT 计算

摘要 这项工作的目的是展示 2-thioxo-3-N, (4-methylphenyl) thiazolidine-4-one 的实验和理论研究结果。在本文中，我们介绍了 2-thioxo-3-N、（4-甲基苯基）噻唑烷 4-one 的化学合成，然后进行了光谱研究。应用 1H 和 13C 核磁共振 (NMR)、紫外-可见 (UV-vis) 光谱对其结构进行表征。UV-vis 测量显示在 250 和 350 nm 之间有吸收。使用 Tauc 方法计算光学间隙能量，结果约为 3.91 eV。采用密度泛函理论 (DFT) 计算来优化该化合物的几何形状，并评估它们的静态极化率（平均极化率和极化率各向异性）和静态第一超极化率（电场诱导的二次谐波产生（EFISHG）和超极化率）。 – 瑞利散射 (HRS) ) 使用多个泛函。详细研究了这些静电特性。对于 2-thioxo-3-N, (4-methylphenyl) thiazolidine-4-one，已经获得了第一超极化率和 HOMO-LUMO 间隙之间的反比关系。基于这些结果，我们可以得出结论，合成的分子被认为是光电器件应用的良好候选者。图形概要 我们可以得出结论，合成的分子被认为是光电器件应用的良好候选者。图形概要 我们可以得出结论，合成的分子被认为是光电器件应用的良好候选者。图形概要