Oxorhenium(V) complexes with quinoline-2-carboxylate ligand. X-ray structure of [ReOCl2(quin-2-c)(PPh3)] and [ReOBr2(quin-2-c)(AsPh3)] complexes: DFT and TD-DFT calculations for [ReOCl2(quin-2-c)(PPh3)]

摘要

Novel [ReOX2(quin-2-c)(EPh3)] complexes (X=Cl, Br; E=As, P; quin-2-c=quinoline-2-carboxylate ion) have been prepared by treatment of [ReOX3(EPh3)(2)] with quinoline-2-carboxylic acid in acetone at room temperature. All the complexes were characterised by IR, UV-Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for [ReOCl2(qiun-2c)-(PPh3)] (1) and [ReOBr2(qiun-2c)(AsPh3)] (4). The electronic structure of 1 lim been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of I have been calculated with the time-dependent DFT method. (c) 2007 Elsevier Ltd. All rights reserved.