Oxorhenium complexes with the 8-quinolinolato ligand. X-ray structure and DFT calculations for [ReOX2(hqn)(AsPh3)] and [ReOX2(hqn)(PPh3)] complexes

The reactions of [ReOX3(AsPh3)2] and [ReOX3(PPh3)2] with 8-hydroxyquinoline (Hhqn) have been examined and the complexes [ReOX2(hqn)(AsPh3)] and [ReOX2(hqn)(PPh3)] (X = Cl, Br) have been obtained, respectively. The crystal and molecular structures of [ReOCl2(hqn)(AsPh3)] (1) and [ReOBr2(hqn)(PPh3)] (4) have been determined. The electronic structure of 1 has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of [ReOCl2(hqn)(AsPh3)] has been discussed on this basis.

The reactions of [ReOX3(AsPh3)2] and [ReOX3(PPh3)2] with 8-hydroxyquinoline (Hhqn) have been examined and [ReOX2(hqn)(AsPh3)] and [ReOX2(hqn)(PPh3)] (X = Cl, Br) complexes have been obtained, respectively. The crystal and molecular structures of [ReOCl2(hqn)(AsPh3)] (1) and [ReOBr2(hqn)(PPh3)] (4) have been determined. The electronic structure of 1 has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of [ReOCl2(hqn)(AsPh3)] has been discussed on this basis.Figure optionsDownload as PowerPoint slide