Synthesis, crystal, molecular and electronic structure of the [ReOCl2(pzH)2(OAsPh3)](ReO4) and [{ReCl2(pzH)2}2(μ-O)] complexes

The reactions of the [ReOCl3(AsPh3)(OAsPh3)] and [ReOCl3(PPh3)2] complexes with pyrazole (pzH) have been examined and two novel oxo compounds – [ReOCl2(pzH)2(OAsPh3)](ReO4) (1) and [{ReCl2(pzH)2}2(μ-O)] (2) – have been obtained. The crystal, molecular and electronic structures of 1 and 2 have been determined. The geometric parameters of 1 and 2 have been examined using the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions have been calculated with the time-dependent DFT method for the [ReOCl2(pzH)2(OAsPh3)]+ cation, ReO4- anion and [{ReCl2(pzH)2}2(μ-O)] complex, and the UV–Vis spectra of the title compounds have been discussed on this basis.

Graphical abstractThe reactions of the [ReOCl3(AsPh3)(OAsPh3)] and [ReOCl3(PPh3)2] complexes with pyrazole (pzH) have been examined and two novel oxo compounds – [ReOCl2(pzH)2(OAsPh3)](ReO4) (1) and [{ReCl2(pzH)2}2(μ-O)] (2) have been obtained. The crystal, molecular and electronic structures of 1 and 2 have been determined. The geometric parameters of 1 and 2 have been examined using the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions have been calculated with the time-dependent DFT method for the [ReOCl2(pzH)2(OAsPh3)]+ cation, ReO4- anion and [{ReCl2(pzH)2}2(μ-O)] complex, and the UV–Vis spectra of the title compounds have been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide