Reactivity of [ReOX3(PPh3)2] complexes towards pyridazine. X-ray structures of [{ReOCl2}2(μ-O)(μ-pyd)2] · C6H6 and [{ReOBr2}2(μ-O)(μ-pyd)2] · CH3CN, and DFT calculations for [{ReOCl2}2(μ-O)(μ-pyd)2]

The reactions of the [ReOX3(PPh3)2] (X = Cl, Br) complexes with pyridazine (pyd) have been examined and [{ReOX2}2(μ-O)(μ-pyd)2] dinuclear oxocomplexes with a bent Re2O34+ core have been obtained. The X-ray structures of [{ReOCl2}2(μ-O)(μ-pyd)2] · C6H6 (1 · C6H6) and [{ReOBr2}2(μ-O)(μ-pyd)2] · CH3CN (2 · CH3CN) have been determined. The electronic structure of 1 has been calculated with the density functional theory (DFT) method, and additional information about binding in the Re2O34+ unit has been obtained by NBO analysis. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of [{ReOCl2}2(μ-O)(μ-pyd)2] has been discussed on this basis.

Graphical abstractThe reactions of the [ReOX3(PPh3)2] (X = Cl, Br) complexes with pyridazine (pyd) have been examined and [{ReOX2}2(μ-O)(μ-pyd)2] dinuclear oxocomplexes with a bent Re2O34+ core have been obtained. The X-ray structures of [{ReOCl2}2(μ-O)(μ-pyd)2] · C6H6 (1 · C6H6) and [{ReOBr2}2(μ-O)(μ-pyd)2] · CH3CN (2 · CH3CN) have been determined. The electronic structure of 1 has been calculated with the density functional theory (DFT) method, and additional information about binding in the Re2O34+ unit has been obtained by NBO analysis. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of [{ReOCl2}2(μ-O)(μ-pyd)2] has been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide