Synthesis, experimental and theoretical investigation of a new type nickel dithiolene complex

A new nickel complex with an extended multisulfur dithiolene ligand, [Ni(dmeodddt)2] (dmeodddt = 5,6-dimethoxy-5,6-dihydro-1,4-dithiine-2,3-dithiolate), has been synthesized and characterized by IR, Raman, UV–Vis and NMR spectroscopy. Its crystal structure has been determined by X-ray crystallography, showing that the Ni atom is tetra-coordinated and has a square planar geometry with the methoxy groups placed above and below the metal dithiolene core, due to stereochemical hindrance. Electrochemical measurements showed that the complex exhibits four 1e− reversible redox waves. The results of theoretical calculations showed a good agreement with the experimental findings and gave answers about its electronic structure.

Graphical abstractA new nickel complex with an extended multisulfur dithiolene ligand, Ni(dmeodddt)2 (dmeodddt = 5,6-dimethoxy-5,6-dihydro-1,4-dithiine-2,3-dithiolate), has been synthesized. Its characterization was made by electrochemical measurements, IR, UV–Vis, NMR and Raman spectroscopy. Its crystal structure was resolved by X-ray diffraction on a single crystal. Theoretical investigation was also performed and the results were compared with the experimental findings. Through this comparison, we have gained an insight into the properties of this new dithiolene complex.Figure optionsDownload full-size imageDownload as PowerPoint slide