Novel dioxorhenium complex with bis(3,5-dimethypyrazol-1-yl)methane ligand – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

The reactions of [ReOBr3(PPh3)2] and [ReOBr3(AsPh3)2] with bis(3,5-dimethypyrazol-1-yl)methane (bdmpzm) have been examined and novel dioxorhenium(V) complex [ReO2(bdmpzm)2]Br · HBr · 2H2O has been obtained. The compound has been studied by IR, UV–Vis, 1H NMR spectroscopy, magnetization measurements and X-ray crystallography. The electronic structure of the [ReO2(bdmpzm)2]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of [ReO2(bdmpzm)2]+ have been calculated with the TDDFT/PCM method, and the UV–Vis spectrum of [ReO2(bdmpzm)2]Br has been discussed on this basis.

Graphical abstractThe reactions of [ReOBr3(PPh3)2] and [ReOBr3(AsPh3)2] with bis(3,5-dimethypyrazol-1-yl)methane (bdmpzm) have been examined and novel dioxo rhenium(V) complex [ReO2(bdmpzm)2]Br · HBr · 2H2O has been obtained. The compound has been studied by IR, UV-Vis, 1H NMR spectroscopy, magnetization measurements and X-ray crystallography. The electronic structure of the [ReO2(bdmpzm)2]+ cation has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of [ReO2(bdmpzm)2]+ have been calculated with the TD-DFT/PCM method, and the UV-Vis spectrum of [ReO2(bdmpzm)2]Br has been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide