New oxorhenium complexes with the 8-quinolinolato ligand: X-ray structure and DFT calculations for [ReOBr(hqn)2]

The reactions of [ReO(OEt)X2(PPh3)2] (X = Cl or Br) with 8-hydroxyquinoline (Hhqn) have been examined and the [ReOX(hqn)2] complexes have been obtained. The crystal and molecular structures of [ReOBr(hqn)2] have been determined. The electronic structure of [ReOBr(hqn)2] has been calculated with the density functional theory (DFT) method, and additional information about binding in the ReO3+ unit has been obtained by NBO analysis. The spin-allowed electronic transitions of [ReOBr(hqn)2] have been calculated with the time-dependent DFT method, and the UV–Vis spectra of the [ReOX(hqn)2] compounds have been discussed on this basis.

Graphical abstractThe reactions of [ReO(OEt)X2(PPh3)2] (X = Cl or Br) with 8-hydroxyquinoline (Hhqn) have been examined and the [ReOX(hqn)2] complexes have been obtained. The crystal and molecular structures of [ReOBr(hqn)2] have been determined. The electronic structure of [ReOBr(hqn)2] has been calculated with the density functional theory (DFT) method, and additional information about binding in the ReO3+ unit has been obtained by NBO analysis. The spin-allowed electronic transitions of [ReOBr(hqn)2] have been calculated with the time-dependent DFT method, and the UV–Vis spectra of the [ReOX(hqn)2] compounds have been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide