Synthesis, characterization and structural study of new nickel(II) and mercury (II) complexes with imidazole oxime ligand

• Published in: Journal of molecular structure 2023-09, Vol.1287, p.135674, Article 135674
• Main Authors: Bouchouit, Mehdi, Belahlou, Hadjer, Guergouri, Mounia, Bensegueni, Rafik, Bouacida, Sofiane, Bendeif, El-Eulmi, Bouchouit, Karim, Bouraiou, Abdelmalek
• Format: Article
• Language: English
• Subjects: Chemical Sciences; Complex; Cristallography; Cyclic voltammetry; DFT analysis; Imidazole oxime; Physics; Single crystal
• ISSN: 0022-2860; 1872-8014; 0022-2860
• DOI: 10.1016/j.molstruc.2023.135674

•The synthesis, crystallization, and characterization of two new complexes {Ni(L)2Cl2} (I) and {Hg(L)Cl2} (II) based on 1-methylimidazole-2-aldoxime as ligand were reported.•The complexes were analyzed using single-crystal diffraction, FT-IR, NMR, UV–visible and cyclic voltammetry.•A descriptive study of complexes {Ni(L)2Cl2} (I) and {Hg(L)Cl2} (II) was done by using density functional theory at DFT/B3LYP/(6-31G + (d) basis set.•Hirshfeld surface analysis was performed to study the nature of intermolecular interactions within the crystal structure via 3D and 2D fingerprint surfaces and to demonstrate H-bonding with close contacts in crystal via dnorm surface. In this work, we reported the experimental study of two new complexes named bis[chloro(1-methyl-1H-imidazole-2-carbaldehyde oxime) Nickel(II) {Ni(L)2Cl2} (I) and Di-μ-chloro-bis[chloro(1-methyl-1H-imidazole-2-carbaldehyde oxime) mercury(II) {Hg2(L)2Cl4}, DMF (II) based on (1-methylimidazole-2-aldoxime, L). The synthesis, crystallization, and characterization were detailed. Complex I display a hexa-coordinated compound with a distorted octahedral geometry. The NiII ion is coordinated to two ligands in bidentate mode through nitrogen atoms. Complex II has one unique HgII atom and forms a dimeric complex that contains two HgII atoms related by a crystallographic inversion center. In this complex, the oxime ligand is ligated to the metal ion in a monodentate fashion through the nitrogen atoms. On the basis of bond distances, this complex exhibits a distorted tetrahedral geometry around each mercury center metal. The complexes are analyzed using single-crystal diffraction, FT-IR, NMR, and UV–visible. Cyclic voltammetry was also used to understand the electrochemical behavior of the ligand and both complexes. Furthermore, we have performed DFT calculations to get more about the spectral electronic transitions' nature, reactivity, and electronic structure of the ligand and complexes. [Display omitted]