Synthetic and theoretical study on novel N-ylidic complexes of mercury as new antibacterial agents

Sci Rep. 2024 Sep 9;14(1):20955. doi: 10.1038/s41598-024-71896-0.

Abstract

The novel structure of Hg(II) complexes including the pyridinium ylide C5H5NCHC(O)C6H4-m-Br (Y) were synthesized and reported in this study. In the first step, the pyridinium salt C5H5NCH2C(O)C6H4-m-Br (S) was produced by reacting 2,3'-dibromoactophenone and pyridine. then, treatment of S with K2CO3 gave the related pyridinium ylide Y. Finally, the reaction of Y with HgX2 and Hg(NO3)2·H2O leads to the formation of novel binuclear [HgY2][HgX4] (X=Cl (1); X=Br (2); X=I (3)) and polymeric [HgY(NO3)2]n (4) complexes. The structure of complex 2 was also determined by X-ray diffraction analysis. The obtained analyses proved the coordination through the ylidic carbon to metallic center. Additionally, Natural Bond Orbital (NBO), Energy Decomposition Analysis (EDA), and EDA-NOCV studies are also used to investigate the nature of metal-ligand bonding in the complexes. Finally, the antibacterial activity of 1-4 was also examined against Gram positive and negative represented significant levels of inhibitory potency respected to used standards.

Keywords: Antibacterial activity; Mercury(ii) complex; Pyridinium ylide; Theoretical studies; X-ray diffraction technique.

MeSH terms

  • Anti-Bacterial Agents* / chemical synthesis
  • Anti-Bacterial Agents* / chemistry
  • Anti-Bacterial Agents* / pharmacology
  • Coordination Complexes / chemical synthesis
  • Coordination Complexes / chemistry
  • Coordination Complexes / pharmacology
  • Crystallography, X-Ray
  • Mercury* / chemistry
  • Microbial Sensitivity Tests
  • Models, Molecular
  • Molecular Structure

Substances

  • Anti-Bacterial Agents
  • Mercury
  • Coordination Complexes