Reactivity of oxorhenium(V) complexes towards quinoline carboxylic acids. X-ray structure of [ReOCl2(hquin-7-COOH)(PPh3)]center dot OPPh3, [ReOBr2(hquin-7-COOH)(PPh3)] and [ReOX2(hmquin-7-COOH)(PPh3)]. DFT and TD-DFT calculations for [ReOCl2(hquin-7-

摘要

The reactions of [ReOX3(PPh3)(2)] (X = Cl, Br) with 8-hydroxyquinoline-7-carboxylic acid (Hhquin-7-COOH) and 8-hydroxy-2-methylquinoline-7-carboxylic acid (Hhmquin-7-COOH) have been examined and [ReOX2(hquin-7-COOH)(PPh3)] and [ReOX2(hmquin-7-COOH)(PPh3)] complexes have been obtained. All the complexes were characterized by IR, UV-Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for [ReOCl2(hquin-7-COOH)(PPh3)]center dot(PPh3)], [ReOBr2(hquin-7-COOH)(PPh3)] and [ReOX2(hinquin-7-COOH)(PPh3)]. The electronic structure of [ReOCl2(hquin-7-COOH)(PPh3)] has been calculated with the density functional theory (DFT) method, and TDDFT/PCM 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.