Synthesis, spectroscopic characterization, crystal and molecular structure of [ReOX2(bopyH)(PPh3)] complexes: DFT calculations for [ReOCl2(bopyH)(PPh3)]

The reactions of [ReOX3(PPh3)2] (X= Cl, Br) with benzoylpyridine (bopy) have been examined and novel [ReOX2(bopyH)(PPh3)] oxocompounds have been obtained. The complexes were structurally and spectroscopically characterised. In the both structures two-electron reduced form of benzoylpyridine is coordinated to the central ion. The electronic structure of [ReOCl2(bopyH)(PPh3)] has been calculated with the density functional theory (DFT) method, and additional information about binding has been obtained by NBO analysis. The UV-Vis spectrum of the [ReOCl2(bopyH)(PPh3)] has been discussed on the basis of TDDFT calculations.