Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies - Archive ouverte HAL Access content directly
Journal Articles Journal of Molecular Structure Year : 2020

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

Abstract

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.
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hal-02869449 , version 1 (20-05-2022)

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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⟩
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