Oxorhenium(V) complexes with quinoline-2-carboxylate ligand. X-ray structure of [ReOCl 2(quin-2-c)(PPh 3)] and [ReOBr 2(quin-2-c)(AsPh 3)] complexes: DFT and TD-DFT calculations for [ReOCl 2(quin-2-c)(PPh 3)

Abstract

Novel [ReOX 2(quin-2-c)(EPh 3)] complexes (X = Cl, Br; E = As, P; quin-2-c = quinoline-2-carboxylate ion) have been prepared by treatment of [ReOX 3(EPh 3) 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 [ReOCl 2(qiun-2c)(PPh 3)] ( 1) and [ReOBr 2(qiun-2c)(AsPh 3)] ( 4). The electronic structure of 1 has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method.