Synthesis, structure, surface analysis, molecular docking, physico-chemical characteristics, and DFT calculus discussion of a novel hybrid perovskite material: (C₅H₆ClN₂)₂HgCl₄

XRD, FT-IR, Hirshfeld surface, TG-DTA, and ultimately a DFT calculation using Gaussian software were used to describe the novel perovskite based on chloromercurate(II) compound, bis(3-amino-2-chloropyridinium) tetrachloromercurate(II), (C5H6ClN2)2HgCl4. The material's overall structure can be described as an alternation of tetrachloromercurate(II) anions and 3-amino-2-chloropyridinium cations. H-bonding and pi-pi interactions contribute to the harmony and stability of the crystalline structure. The investigation of Hirshfeld's surface allows us to calculate the percentages of intermolecular interactions in the structure of the title compound. FT-IR spectroscopy was used to identify the functional groups. Thermal study reveals three endothermic peaks recorded at 406, 435, and 575 K, and just one exothermic peak detected at 735 K. The experimental results were validated following DFT calculations. The title compound expected antibacterial action was investigated in silico utilizing molecular docking analysis.