X-ray structure, spectroscopic characterisation and DFT calculations of the [Re(CO)3(2,2′-biquinoline)Cl] complex

The fac-[Re(CO)3(2,2′-biquinoline)Cl] complex has been obtained in reaction of Re(CO)5Cl with 2,2′-biquinoline. 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(2,2′-biquinoline)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 fac-[Re(CO)3(2,2′-biquinoline)Cl] complex has been obtained in reaction of Re(CO)5Cl with 2,2′-biquinoline. 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(2,2′-biquinoline)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