Details

Autor(en) / Beteiligte

• Machura, B.
• Kruszynski, R.

Titel

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

Ist Teil von

• Polyhedron, 2007-08, Vol.26 (13), p.2957-2963

Ort / Verlag

Elsevier Ltd

Erscheinungsjahr

2007

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals Complete

Beschreibungen/Notizen

• The reactions of [ReO(OEt)X 2(PPh 3) 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 ReO 3+ 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. The reactions of [ReO(OEt)X 2(PPh 3) 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 ReO 3+ 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.