Research Information System
Polyhedron, vol.291, 2026 (SCI-Expanded, Scopus)
A new mononuclear Hg(II) complex, [Hg(9BuA)2Cl2] (1), was synthesized via a one-pot reaction employing the 9-butyladenine (9BuA) and characterized by using elemental analysis, spectroscopic methods (FT-IR, UV–Vis, 1H NMR), and single-crystal X-ray diffraction analysis. The complex 1 exhibits a distorted tetrahedral geometry, with two 9BuA ligands and two chloride ions coordinating to the mercury center. The supramolecular architecture of 1 is stabilized by directional hydrogen bonds, including N–H···N and C–H···(Cl/N). Hirshfeld surface analysis indicates that H⋯H interactions are the most prevalent, while Cl⋯H and N⋯H interactions are statistically significant. Notably, C⋯H interactions display the highest enrichment ratio, underscoring their critical role in supramolecular stabilization. Theoretical studies based on DFT analysis have also been employed to demonstrate complex 1's electronic property. The in vitro antibacterial study of complex 1 against four bacterial strains – Gram-positive bacterial strain (Staphylococcus aureus) and Gram-negative bacterial strains (Klebsiella pneumoniae, Pseudomonas aeruginosa, and Escherichia coli) – reveals selective and potent activity, specifically towards Pseudomonas aeruginosa. Moreover, a molecular docking study has been conducted to identify the biomolecular interactions and potential protein binding sites of 1 against Pseudomonas aeruginosa.