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

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.