Novel oxorhenium complex of 2-(2-pyridyl)-4-methylthiazole-5-carboxylic acid – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

• Published in: Journal of molecular structure 2011-05, Vol.994 (1), p.256-262
• Main Authors: Machura, B., Wolff, M., Świtlicka, A., Palion, J., Kruszynski, R.
• Format: Article
• Language: English
• Subjects: Density functional theory; DFT/TDDFT calculations; Electronics; Infrared radiation; Mathematical analysis; Molecular structure; Rhenium; Rhenium oxo complexes; Spectroscopy; Thiazole derivatives; X-radiation; X-ray diffraction; X-ray structure; X-rays
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2011.03.028

► A simple synthetic route to [{ReOBr 2(pmtca) 2} 2(μ-O)] has been established. ► The complex was characterised by IR, UV-Vis spectroscopy and X-ray crystallography. ► The spectroscopic features of the dimer was investigated by DFT and TD-DFT. The reaction of the complex [ReOBr 3(AsPh 3) 2] with 2-(2-pyridyl)-4-methylthiazole-5-carboxylic acid (pmtca) has been examined and novel dinuclear rhenium oxocomplex – [{ReOBr 2(pmtca) 2} 2(μ-O)]·Me 2CO·2H 2O with a linear O Re O Re O backbone – has been obtained. The complex has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of [{ReOBr 2(pmtca) 2} 2(μ-O)] has been calculated with the density functional theory (DFT) method, and the electronic spectrum of the complex was investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.