A novel tricarbonyl rhenium complex of 2,6-bis(pyrazo-1-yl)-pyridine – X-ray structure, spectroscopic characterization and DFT calculations

The reaction of Re(CO)5Cl with 2,6-bis(pyrazo-1-yl)-pyridine (bpzpy) has been examined and a novel Re(CO)3+ tricarbonyl – fac-[Re(CO)3(bpzpy)Cl] – has been obtained. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [Re(CO)3(bpzpy)Cl] 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 reaction of Re(CO)5Cl with 2,6-bis(pyrazo-1-yl)-pyridine (bpzpy) has been examined and a novel Re(CO)3+ tricarbonyl – fac-[Re(CO)3(bpzpy)Cl] – has been obtained. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [Re(CO)3(bpzpy)Cl] 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