Reactivity of oxorhenium(V) complexes towards 8-hydroxyquinoline-2-carboxylic acid: X-ray structure of [ReOCl2(hquin-2-COOH)(AsPh3)] · MeCN and [ReOCl2(hquin-2-COOH)(PPh3)] · MeCN complexes. DFT and TDDFT calculations for [ReOCl2(hquin-2-COOH)(AsPh3)]

The reactions of [ReOX3(EPh3)2] with 8-hydroxyquinoline-2-carboxylic acid (Hhquin-2-COOH) have been examined and [ReOX2(hquin-2-COOH)(EPh3)] · MeCN (X = Cl, Br; E = As, P) complexes have been obtained. All the complexes were characterised by IR, UV–Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for [ReOCl2(hquin-2-COOH)(AsPh3)] · MeCN and [ReOCl2(hquin-2-COOH)(PPh3)] · MeCN. The electronic structure of [ReOCl2(hquin-2-COOH)(AsPh3)] has been calculated with the density functional theory (DFT) method, and TDDFT calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase.

Graphical abstractThe reactions of [ReOX3(EPh3)2] with 8-hydroxyquinoline-2-carboxylic acid (Hhquin-2-COOH) have been examined and [ReOX2(hquin-2-COOH)(EPh3)] · MeCN (X = Cl, Br; E = As, P) complexes have been obtained. All the complexes were characterised by IR, UV–Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for [ReOCl2(hquin-2-COOH)(AsPh3)] · MeCN and [ReOCl2(hquin-2-COOH)(PPh3)] · MeCN. The electronic structure of [ReOCl2(hquin-2-COOH)(AsPh3)] has been calculated with the density functional theory (DFT) method, and TDDFT calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase.Figure optionsDownload full-size imageDownload as PowerPoint slide