New Hybrid Material’s Structure, Electric-Dielectric Properties, Spectroscopic Analysis, DNA Interactions, and Antibacterial Application of Bis-(5-nitrobenzimidzolium) Tetrachlorozincate Monohydrate

A new layered hybrid compound, based on imidazole derivative and Zn (II), was synthesized and characterized by X-ray diffraction, infrared spectroscopy, and UV–VIS absorption spectroscopy. According to the X-ray structure, the structure was determined in the monoclinic system ( C 2/c space group). The packing of bis-(5-nitrobenzimidzolium) tetrachlorozincate monohydrate is characterized by an alternation of corrugated layers parallel to the (102) planes, which are composed of (C 7 H 6 N 3 O 2 ) + groups, [ZnCl 4 ] 2− anions, and water molecules. There are many H-bonds between organic molecules, inorganic groups, and water molecules. These are the main forces that hold the supramolecular structure together. Through the use of contact enrichment ratios and Hirshfeld surfaces, the intermolecular interactions of the structure were investigated. With the aid of complex impedance spectroscopy, it is possible to comprehend the electrical behavior of the synthesized substance. Molecular docking was further employed to analyze the molecular mechanism and modalities of interactions between (C 7 H 6 N 3 O 2 ) 2 [ZnCl 4 ]·H 2 O and double-stranded DNA, revealing a high degree of stability and spontaneity at the molecular level. Moreover, utilizing disk diffusion methods, the antibacterial activity of the Zn (II) complex alone and with antibiotics was studied, revealing a synergistic impact against Klebsiella pneumonia and Staphylococcus aureus .