Nickel(II) complexes with methyl(2-pyridyl)ketone oxime: Synthesis, crystal structures and DFT calculations

The synthesis and structural characterization of the three novel nickel(II) complexes [Ni(OOCPh)2(mpkoH)2] (1), [Ni(NO3)2(mpkoH)2] (2) and [Ni(mpkoH)3](NO3)2⋅½H2O (3⋅½H2O), with mpkoH = methyl(2-pyridyl)ketone oxime is reported. Geometry optimization and population analyses were performed by means of DFT calculations for the previously mentioned compounds as well as for [NiCl2(mpkoH)2] (4). Electronic UV–vis spectra were also simulated in the TD-DFT framework to assign the origin of the absorption bands and in doing so, to have a clear picture of the absorptive features of the coordination compounds under investigation.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Three mononuclear Ni(II) complexes with mpkoH have been isolated and characterized. ► Their structural and electronic properties were also studied by DFT methods. ► Their electronic spectra have been reproduced by the TD-B3LYP/LANL2DZ method.