Structural, Surface Interactions, Physicochemical, and Molecular Docking Evaluation of a New Hybrid 4-Chloroanilinium Trichloromercurate (II) Hybrid Material

IF 2.7 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Journal of Cluster Science Pub Date : 2024-04-06 DOI:10.1007/s10876-024-02596-y

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Abstract

Using the slow evaporation process, we successfully synthesized a novel hybrid material, (C₆H₇ClN)[HgCl₃], which was subsequently characterized through various physicochemical methods. The crystal structure was determined within the triclinic system, specifically in space group P-1. The packing arrangement exhibited alternating di-trichloromercurate (II) (C₆H₇ClN)[HgCl₃] dimers and 4-chloroanilinium cations. Hirshfeld surface analysis revealed that H...Cl interactions dominated, constituting 50.2% of the total interactions. Functional groups were assigned using IR spectroscopy, and the material’s classification as a wide forbidden band semiconductor was supported by an E_g value of 3.893 eV. The compound’s thermal stability was explored through TG-DTA analysis, and complex impedance spectroscopy aided in comprehending its electrical behavior. Molecular docking simulations demonstrated that the (C₆H₇ClN)[HgCl₃] ligand effectively targeted active areas on bacterial and fungal proteins, suggesting its potential as a potent inhibitor against these microorganisms. These diverse findings highlight the multifaceted properties and potential applications of this intriguing novel hybrid material.

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新型 4-氯苯胺三氯化脲（II）杂化材料的结构、表面相互作用、物理化学和分子对接评估

摘要我们利用慢速蒸发工艺成功合成了一种新型杂化材料--(C6H7ClN)[HgCl3]，并通过各种物理化学方法对其进行了表征。晶体结构被确定为三菱系，特别是空间群 P-1。其填料排列显示出交替出现的二三氯汞（II）(C6H7ClN)[HgCl3] 二聚体和 4-氯苯胺阳离子。Hirshfeld 表面分析表明，H......Cl 相互作用占主导地位，占总作用的 50.2%。利用红外光谱对官能团进行了分配，并通过 3.893 eV 的 Eg 值证实了该材料属于宽禁带半导体。通过 TG-DTA 分析探究了该化合物的热稳定性，复阻抗光谱有助于理解其电学行为。分子对接模拟表明，(C6H7ClN)[HgCl3] 配体能有效地靶向细菌和真菌蛋白质上的活性区，这表明它有可能成为这些微生物的强效抑制剂。这些不同的发现凸显了这种引人入胜的新型混合材料的多方面特性和潜在应用。

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来源期刊

Journal of Cluster Science 化学-无机化学与核化学

CiteScore

6.70

自引率

0.00%

发文量

166

审稿时长

3 months

期刊介绍： The journal publishes the following types of papers: (a) original and important research; (b) authoritative comprehensive reviews or short overviews of topics of current interest; (c) brief but urgent communications on new significant research; and (d) commentaries intended to foster the exchange of innovative or provocative ideas, and to encourage dialogue, amongst researchers working in different cluster disciplines.