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

The reaction of the complex Re(CO)5Cl with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-trazine (dppt) has been examined and the Re(CO)3+ rhenium carbonyl – fac-[Re(CO)3(dppt)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(dppt)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 the complex Re(CO)5Cl with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-trazine (dppt) has been examined and the Re(CO)3+ rhenium carbonyl – fac-[Re(CO)3(dppt)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(dppt)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