Synthesis, spectroscopic characterization, crystal and molecular structure of [ReOBr(hmquin-7-COOH)2] and [ReOCl(hmquin-7-COOH)2] · MeCN complexes. DFT and TD-DFT calculations for [ReOBr(hmquin-7-COOH)2]

Novel [ReOBr(hmquin-7-COOH)2] (1) and [ReOCl(hmquin-7-COOH)2] · MeCN (2 · MeCN) complexes have been prepared by treatment of [ReOX3(AsPh3)2] with an excess of 8-hydroxy-2-methylquinoline-7-carboxylic acid in acetonitrile. The compounds were characterized structurally and spectroscopically. The electronic structure of 1 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 1 has been discussed on the basis of TDDFT calculations.

Graphical abstractNovel [ReOBr(hmquin-7-COOH)2] (1) and [ReOCl(hmquin-7-COOH)2]·MeCN (2·MeCN) complexes have been prepared by treatment of [ReOX3(AsPh3)2] with an excess of 8-hydroxy-2-methylquinoline-7-carboxylic acid in acetonitrile. The compounds were characterised structurally and spectroscopically. The electronic structure of 1 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 1 has been discussed on the basis of TDDFT calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide