Synthesis, spectroscopic characterisation, crystal and molecular structure of [ReOBr(quin-2-c)2] and [ReOCl(quin-2-c)2] complexes: DFT and TD-DFT calculations for [ReOBr(quin-2-c)2]

Novel [ReOX(quin-2-c)2] complexes (X = Cl, Br; quin-2-c = quinoline-2-carboxylate ion) have been prepared by treatment of [ReOX3(AsPh3)2] with an excess of quinoline-2-carboxylic acid in acetonitrile. The complexes were characterised structurally and spectroscopically. The electronic structure of [ReOBr(quin-2-c)2] has been calculated with the density functional theory (DFT) method, and additional information about binding has been obtained by NBO analysis. The UV–Vis spectrum of [ReOBr(quin-2-c)2] has been discussed on the basis of TD-DFT calculations.

Graphical abstractNovel [ReOX(quin-2-c)2] complexes (X = Cl, Br; quin-2-c = quinoline-2-carboxylate ion) have been prepared by treatment of [ReOX3(AsPh3)2] with an excess of quinoline-2-carboxylic acid in acetonitrile. The complexes were characterised structurally and spectroscopically. The electronic structure of [ReOBr(quin-2-c)2] has been calculated with the density functional theory (DFT) method, and additional information about binding has been obtained by NBO analysis. The TD-DFT/PCM calculations have been employed to produce a hundred of singlet excited-states, and UV–Vis spectrum of the [ReOBr(quin-2-c)2] has been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide