Novel rhenium oxocomplexes of indazole-3-carboxylic acid – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

Three novel rhenium oxocomplexes incorporating indazole-3-carboxylate ligand: cis-[ReOCl2(Ind-3-COO)(PPh3)]·OPPh3 (1a), cis-[ReOCl2(Ind-3-COO)(PPh3)] (1b) and cis-[ReOBr2(Ind-3-COO)(PPh3)]·OPPh3 (2) have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The 1a and 2 are isostructural in solid state. The electronic spectrum of 1a was investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about binding in the complex 1a was obtained by NBO analysis.

Three novel rhenium oxocomplexes incorporating indazole-3-carboxylate ligand: cis-[ReOCl2(Ind-3-c)(PPh3)]·OPPh3 (1a), cis-[ReOCl2(Ind-3-c)(PPh3)] (1b) and cis-[ReOBr2(Ind-3-c)(PPh3)]·OPPh3 (2) have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The 1a and 2 are isostructural in solid state. The electronic spectrum of 1a was investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about binding in the complex 1a was obtained by NBO analysis.Figure optionsDownload as PowerPoint slide