Abstract
Metal complexes bearing vic-dioxime ligands have been extensively used as analytical and biochemical reagents, and are well-known antimicrobial agents. Herein is reported a DFT study on the molecular structures, thermodynamic properties, chemical reactivity and spectral properties of some 3d metal(II) chloride complexes of glyoxime. The functionals B3LYP and CAM-B3LYP have each been used in conjunction with LANL2DZ for the metal(II) ions (Fe2+, Co2+, Ni2+ and Cu2+) and the Poplestyle basis set 6-31G+(d,p) for the rest of the elements, to perform theoretical calculations. The metal complexation abilities of the glyoxime ligands studied in this work have been evaluated on the basis of metal-ligand binding energies. These ligands were found to have high affinities towards Ni(II) and Fe(II) ions, and all complexation reactions were found to be thermodynamically feasible. Ligand-to-metal electron donations in the complexes studied have been revealed by natural population analysis. The fully optimized geometries of the complexes have adopted square planar structures around the central metal ions. On the basis of orbital composition analysis, the UV-Vis electronic absorption bands of these molecules have been attributed mainly to MLCT, LMCT and d-d electronic transitions involving metal-based orbitals.
Highlights
IntroductionThe interaction of a central metal with surrounding ligands (atoms, ions or molecules) has been of significant interest in coordination chemistry
The interaction of a central metal with surrounding ligands has been of significant interest in coordination chemistry
Molecular geometries were optimized in vacuum using the B3LYP exchange-correlation hybrid functional in conjunction with the LANL2DZ basis set for the central metal ions and the Pople-style basis set 6-31+G(d,p) for the elements: C, H, O, Cl and N
Summary
The interaction of a central metal with surrounding ligands (atoms, ions or molecules) has been of significant interest in coordination chemistry. The coordination chemistry of transition metal complexes bearing oxime ligands has been a subject of intense studies owing to their applications in many scientific domains like biomedical and electrochemistry. The synthesis of phenolic oximes and their complexes were reported to be more effective in commercial metal recovery processes based on solvent extraction as a result of their remarkable stability [2]. These studies have been motivated by the fact that oximes are important analytical, biochemical, and antimicrobial agents. They have attracted much attention due to their structural features and their uses as liquid crystals and dyes [3]-[6]
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