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Study on the synthesis and theoretical calculation of a chlorine-substituted thiosemicarbazone derivative
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-04-20 , DOI: 10.1002/poc.4211 Chenli Wei 1 , Sifan Wang 1 , Jingwen Deng 1 , Zeyu Guo 1 , Fan Qi 1 , Jie Huang 1
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2021-04-20 , DOI: 10.1002/poc.4211 Chenli Wei 1 , Sifan Wang 1 , Jingwen Deng 1 , Zeyu Guo 1 , Fan Qi 1 , Jie Huang 1
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In this paper, the compound (E)-N-(3,5-dimethylphenyl)-2-(3-chlorobenzylidene)thiosemicarb-azone was synthesized and characterized by elemental analysis, Fourier transform infrared (FT-IR), 1H nuclear magnetic resonance (NMR), 13C NMR. The crystal structure was determined by single-crystal X-ray diffraction tool, indicating that the compound belongs to the orthorhombic crystal system of the Fdd2 space group, where a = 14.0472(12) Å, b = 57.148(4) Å, c = 7.9633(6) Å, the chemical formula is C16H16ClN3S, Mr = 317.83, V = 6392.7(9) Å3, Z = 16, Dc = 1.321 Mg/m3, F(000) = 2656, R = 0.0339, wR = 0.0903. Analysis of crystal data shows that the molecular conformation has good planarity. Hirshfeld surface and two-dimensional (2D) fingerprints were used to analyze the intermolecular hydrogen bonds. In addition, a more comprehensive theoretical calculation studies were carried out on synthetic compound, such as potential energy surface (PES) scan, reduced density gradient (RDG), and independent gradient model (IGM) analysis, atoms in molecules (AIM) analysis, highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) and UV-visible spectra analysis. The combination of experimental and theoretical data proved that non-covalent bonds play a vital role in maintaining the stability of molecule. Finally, molecular docking was used to research the interaction between the synthetic compound and the receptor protein (4C2L). Meanwhile, the results obtained by in vitro antifungal assay indicated that the synthetic compound possesses the most remarkable inhibitory effect for Fusarium graminearum.
中文翻译：
一种氯代缩氨基硫脲衍生物的合成及理论计算研究
本文合成了化合物( E ) -N- (3,5-二甲基苯基)-2-(3-氯亚苄基)缩氨基硫脲,并通过元素分析、傅里叶变换红外(FT-IR)、1 H核磁共振（NMR），13 C NMR。晶体结构由单晶X射线衍射仪确定，表明该化合物属于Fdd 2 空间群的正交晶系，其中a = 14.0472(12) Å, b = 57.148(4) Å, c = 7.9633(6) Å，化学式为 C 16 H 16 ClN 3 S, M r = 317.83, V = 6392.7(9) Å 3 , Z = 16, D c = 1.321 Mg/m 3, F(000) = 2656, R = 0.0339, wR = 0.0903。晶体数据分析表明，分子构象具有良好的平面性。Hirshfeld 表面和二维 (2D) 指纹用于分析分子间氢键。此外，对合成化合物进行了更全面的理论计算研究，如势能面（PES）扫描、降低密度梯度（RDG）、独立梯度模型（IGM）分析、分子中原子（AIM）分析、最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）和紫外-可见光谱分析。实验和理论数据的结合证明，非共价键在维持分子的稳定性方面起着至关重要的作用。最后，分子对接用于研究合成化合物与受体蛋白（4C2L）之间的相互作用。同时，体外抗真菌试验的结果表明，合成的化合物对真菌具有最显着的抑制作用。禾谷镰刀菌。
更新日期：2021-04-20
中文翻译：
一种氯代缩氨基硫脲衍生物的合成及理论计算研究
本文合成了化合物( E ) -N- (3,5-二甲基苯基)-2-(3-氯亚苄基)缩氨基硫脲,并通过元素分析、傅里叶变换红外(FT-IR)、1 H核磁共振（NMR），13 C NMR。晶体结构由单晶X射线衍射仪确定，表明该化合物属于Fdd 2 空间群的正交晶系，其中a = 14.0472(12) Å, b = 57.148(4) Å, c = 7.9633(6) Å，化学式为 C 16 H 16 ClN 3 S, M r = 317.83, V = 6392.7(9) Å 3 , Z = 16, D c = 1.321 Mg/m 3, F(000) = 2656, R = 0.0339, wR = 0.0903。晶体数据分析表明，分子构象具有良好的平面性。Hirshfeld 表面和二维 (2D) 指纹用于分析分子间氢键。此外，对合成化合物进行了更全面的理论计算研究，如势能面（PES）扫描、降低密度梯度（RDG）、独立梯度模型（IGM）分析、分子中原子（AIM）分析、最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）和紫外-可见光谱分析。实验和理论数据的结合证明，非共价键在维持分子的稳定性方面起着至关重要的作用。最后，分子对接用于研究合成化合物与受体蛋白（4C2L）之间的相互作用。同时，体外抗真菌试验的结果表明，合成的化合物对真菌具有最显着的抑制作用。禾谷镰刀菌。
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