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

摘要

The reactions of [ReOX3(EPh3)(2)] with 8-hydroxyquinoline-2-carboxylic acid (Hhquin-2-COOH) have been examined and [ReOX2-(hquin-2-COOH)(EPh3)]center dot MeCN (X = Cl, Br; E = As, P) complexes have been obtained. All the complexes were characterised by IR, U-V-Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for [ReOCl2(hquin-2-COOH)(AsPh3)]center dot MeCN and [ReOCl2(hquin-2-COOH)(PPh3)]center dot 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. (C) 2007 Elsevier Ltd. All rights reserved.