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

Abstract

The reactions of [ReOBr 3(PPh 3) 2] and [ReOBr 3(AsPh 3) 2] with bis(3,5-dimethypyrazol-1-yl)methane (bdmpzm) have been examined and novel dioxorhenium(V) complex [ReO 2(bdmpzm) 2]Br · HBr · 2H 2O 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 [ReO 2(bdmpzm) 2] + cation has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of [ReO 2(bdmpzm) 2] + have been calculated with the TDDFT/PCM method, and the UV–Vis spectrum of [ReO 2(bdmpzm) 2]Br has been discussed on this basis.