Synthesis, crystal, molecular, and electronic structure of [ReOCl3(bpzm)] complex

The [ReOCl3(OAsPh3)(AsPh3)] and [ReOCl3(PPh3)2] complexes react with bis(pyrazol-1-yl)methane (bpzm) to give [ReOCl3(bpzm)]. The compound has been studied by IR, UV–Vis spectroscopy, and X-ray crystallography. The molecular orbital diagram of the oxocomplex has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [ReOCl3(bpzm)] have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis.

Graphical abstractThe [ReOCl3(OAsPh3)(AsPh3)] and [ReOCl3(PPh3)2] complexes react with bis(pyrazol-1-yl)methane (bpzm) to give [ReOCl3(bpzm)]. The [ReOCl3(bpzm)] compound has been studied by IR, UV–Vis spectroscopy, and X-ray crystallography. The molecular orbital diagram of the oxocomplex has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [ReOCl3(bpzm)] have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide