Synthesis, characterization and molecular structure of Re(III) complexes containing 2-benzoylpyridine

The paper presents a combined experimental and computational study of Re(III) complexes containing 2-benzoylpyridine (bopy). Two novel complexes [ReX3(bopy)(PPh3)] (X = Cl, Br) have been obtained in the reactions of [ReX3(MeCN)(PPh3)2] with 2-benzoylpyridine in dichloromethane and have been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of [ReCl3(bopy)(PPh3)] has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of [ReCl3(bopy)(PPh3)] have been calculated with the time-dependent DFT method and the UV–Vis spectrum has been discussed on this basis.