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

• Published in: Scientific reports Vol. 14; no. 1; pp. 20955 - 9
• Main Authors: Bayat, Zahra, Yousefi, Abed, Sabounchei, Seyyed Javad, Ahmadvand, Zeinab, Bayat, Mehdi, Khoei, Masoumeh Ahmadi, Gable, Robert W.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 09.09.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 639/638/263; 639/638/263/406/939; 639/638/911/406; Anti-Bacterial Agents - chemical synthesis; Anti-Bacterial Agents - chemistry; Anti-Bacterial Agents - pharmacology; Antibacterial activity; Antibacterial agents; Carbon; Chemical bonds; Coordination Complexes - chemical synthesis; Coordination Complexes - chemistry; Coordination Complexes - pharmacology; Crystallography, X-Ray; Crystals; Electrons; Humanities and Social Sciences; Ligands; Mercury; Mercury - chemistry; Mercury(ii) complex; Microbial Sensitivity Tests; Models, Molecular; Molecular Structure; multidisciplinary; Potassium carbonate; Pyridinium; Pyridinium ylide; Science; Science (multidisciplinary); Theoretical studies; X-ray diffraction; X-ray diffraction technique; Antibacterial activity; Mercury(ii) complex; Pyridinium ylide; X-ray diffraction technique; Theoretical studies
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-71896-0

The novel structure of Hg(II) complexes including the pyridinium ylide C 5 H 5 NCHC(O)C 6 H 4 - m -Br ( Y ) were synthesized and reported in this study. In the first step, the pyridinium salt C 5 H 5 NCH 2 C(O)C 6 H 4 - m -Br ( S ) was produced by reacting 2,3′-dibromoactophenone and pyridine. then, treatment of S with K 2 CO 3 gave the related pyridinium ylide Y . Finally, the reaction of Y with HgX 2 and Hg(NO 3 ) 2 ·H 2 O leads to the formation of novel binuclear [HgY 2 ][HgX 4 ] (X=Cl ( 1 ); X=Br ( 2 ); X=I ( 3 )) and polymeric [HgY(NO 3 ) 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.