Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies

Amel Marir (1) , Toma Nardjes Mouas (2) , Barkahem Anak (3) , Erwann Jeanneau (4) , Amel Djedouani (2) , Louisa Aribi-Zouioueche (1) , Franck Rabilloud (5)

1 UBMA - Université Badji Mokhtar [Annaba]
2 Université de Constantine
3 UMC - Université Frères Mentouri – Constantine 1 = Constantine 1 – Frères Mentouri University
4 Centre de diffractométrie Henri Longchambon
5 iLM - THEOCHEM - iLM - Physico-chimie théorique

In the present work, a combined experimental and computational study of three new DHA chelates namely [Co(DHA)₂.2DMSO] (1), [Ni(DHA)₂.2DMF] (2) and [Zn (DHA)₂.2DMF] (3), (DHA = 3-Acetyl-4-hydroxy-6-methyl-2-oxo-2H-pyran) is reported. Synthesized compounds are characterized by FT-IR which indicates the metal coordination via both oxygen atom, while single-crystal X-ray crystallography confirms the chelates structure as mononuclear complexes having a distorted octahedral coordination geometry of type MO₆ with intermolecular C–H⋯O bonds. Structures and electronic properties investigated in the framework of the density functional theory (DFT) are in good agreement with experimental results. Besides, a comparative evaluation of in vitro antibacterial potential of DHA and derivatives exhibits better results for DHA free ligand, even close to the effect of antibiotics used as references, highlighting the role of hydroxyl function in case of this application.

Mots clés: Dehydroacetic acid; Cobalt(II); Nickel(II); Zinc(II) complexes; X-ray crystal structure; Antibacterial activity; DFT calculations

Domaines: Sciences de l'ingénieur [physics]; Chimie; Physique [physics]

Amel Marir, Toma Nardjes Mouas, Barkahem Anak, Erwann Jeanneau, Amel Djedouani, et al.. Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies. Journal of Molecular Structure, 2020, 1217, pp.128353. ⟨10.1016/j.molstruc.2020.128353⟩. ⟨hal-02869449⟩