Abstract A new bis(benzamidinium)tetrachloridomercurate(II) monohydrate, (C7H9N2)2[HgCl4]·H2O, was synthesized by slow evaporation at room temperature and characterized by powder XRD, IR, Raman, UV-vis spectroscopy and thermal analysis. Single-crystal X-ray diffraction analysis indicates that the asymmetric unit of the title compound is formed by tetrachloridomercurate [HgCl4]2− anion, a protonated organic cation (C7H9N2)2+ and one free water crystallization molecule. The cohesion of the structure is insured by N–H···Cl, O–H···Cl and N–H ···O hydrogen bonds and π-π stacking interactions. The density functional theory (DFT)-optimized structure at the B3LYP/6-311++G(2d,2p) level is compared with the experimentally determined molecular structure. Comprehensive experimental and theoretical structural studies on the compound are carried out through IR and UV-vis spectroscopies. The compound was characterized by thermal analysis to determine its thermal behavior with respect to the temperature. The in vitro antibacterial activity of the compound against different bacterial strains was evaluated. The three-dimensional Hirshfeld surface (3 D-HS) and the two-dimensional fingerprint plots (2 D-FP) reveal that the structure is dominated by H···Cl/Cl···H (51.0%) and H···H (32.3%) contacts. Graphical Abstract

中文翻译：

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新型杂化化合物 (C7H9N2)2[HgCl4]·H2O 的结构研究、光谱表征、热行为、DFT 计算和抗菌性能

摘要 在室温下缓慢蒸发合成了一种新的双(苯甲脒)四氯化汞(II)一水合物(C7H9N2)2[HgCl4]·H2O，并通过粉末XRD、IR、拉曼、紫外-可见光谱和热分析对其进行了表征。单晶 X 射线衍射分析表明，标题化合物的不对称单元由四氯化汞 [HgCl4]2- 阴离子、质子化有机阳离子 (C7H9N2)2+ 和一个游离水结晶分子形成。结构的内聚力由 N–H…Cl、O–H…Cl 和 N–H…O 氢键和 π-π 堆积相互作用保证。将 B3LYP/6-311++G(2d,2p) 水平的密度泛函理论 (DFT) 优化结构与实验确定的分子结构进行比较。通过红外和紫外-可见光谱对该化合物进行了全面的实验和理论结构研究。该化合物通过热分析表征以确定其相对于温度的热行为。评价了该化合物对不同细菌菌株的体外抗菌活性。三维Hirshfeld面(3 D-HS)和二维指纹图(2 D-FP)表明结构以H···Cl/Cl···H(51.0%)和H·为主··H (32.3%) 联系人。图形概要 三维Hirshfeld面（3D-HS）和二维指纹图（2D-FP）表明结构以H···Cl/Cl···H（51.0%）和H·为主··H (32.3%) 联系人。图形概要 三维Hirshfeld面（3D-HS）和二维指纹图（2D-FP）表明结构以H···Cl/Cl···H（51.0%）和H·为主··H (32.3%) 联系人。图形概要