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

Using the slow evaporation process, we successfully synthesized a novel hybrid material, (C 6 H 7 ClN)[HgCl 3 ], which was subsequently characterized through various physicochemical methods. The crystal structure was determined within the triclinic system, specifically in space group P-1. The packin...

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Bibliographic Details
Published in:Journal of cluster science 2024-06, Vol.35 (5), p.1161-1174
Main Authors: Ayari, Chaima, Mrad, Mohamed Habib, Gatfaoui, Sofien, Alotaibi, Abdullah A., Gomaa, Hassan E. M., Othmani, Abdelhak, Almutairi, Safer Tale, Precisvalle, Nicola, Najafov, Bakhtiyar A., Akhundzada, Haji Vahid N., Nasr, Cherif Ben
Format: Article
Language:English
Subjects:
Catalysis
Chemistry
Chemistry and Materials Science
Crystal structure
Dielectric properties
Differential thermal analysis
Forbidden bands
Fourier transforms
Functional groups
Geometry
Infrared spectroscopy
Inorganic Chemistry
Ligands
Molecular docking
Nanochemistry
Physical Chemistry
Radiation
Review Paper
Single crystals
Software
Surface analysis (chemical)
Thermal stability
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Summary:Using the slow evaporation process, we successfully synthesized a novel hybrid material, (C 6 H 7 ClN)[HgCl 3 ], 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) (C 6 H 7 ClN)[HgCl 3 ] 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 (C 6 H 7 ClN)[HgCl 3 ] 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.
ISSN:1040-7278
1572-8862
DOI:10.1007/s10876-024-02596-y