Novel Re(I) tricarbonyl complexes of chelating ligands with aromatic N-heterocycle ring and aliphatic amine donor – Synthesis, spectroscopic characterization, X-ray structure and DFT calculations

• Published in: Polyhedron Vol. 30; no. 13; pp. 2275 - 2285
• Main Authors: Machura, B., Wolff, M., Gryca, I., Palion, A., Michalik, K.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 23.08.2011
• Subjects: DFT calculations; Rhenium(I) carbonyl complexes; UV–Vis spectra; X-ray structure; Rhenium(I) carbonyl complexes; UV–Vis spectra; X-ray structure; DFT calculations
• ISSN: 0277-5387
• DOI: 10.1016/j.poly.2011.06.001

The paper presents a combined experimental and computational studies of three novel tricarbonyl rhenium(I) complexes incorporating chelating ligands with aromatic N-heterocycle ring and aliphatic amine donor (2-aminomethylpyridine (ampy), 2-(2-aminophenyl)-1 H-benzimidazole (apbi) and 2-(2-aminophenyl)benzothiazole (apbt)). The compounds [Re(CO) 3(ampy)Cl] ( 1), [Re(CO) 3(apbi)Cl] ( 2) and [Re(CO) 3(apbt)Cl] ( 3) were identified by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structures of the complexes were calculated with the density functional theory (DFT) method, and the electronic spectra were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. [Display omitted] ► Three Re(I) carbonyls of chelating ligands with aromatic N-heterocycle ring and aliphatic amine donor were synthesized. ► The compounds were identified by IR, UV–Vis spectroscopy and X-ray analysis. ► The spectroscopic features of the Re(I) carbonyls were investigated by DFT and TD-DFT. Three novel tricarbonyl rhenium(I) complexes of chelating ligands with aromatic N-heterocycle ring and aliphatic amine donor (2-aminomethylpyridine (ampy), 2-(2-aminophenyl)-1 H-benzimidazole (apbi) and 2-(2-aminophenyl)benzothiazole (apbt)) have been synthesized and characterized. The compounds [Re(CO) 3(ampy)Cl] ( 1), [Re(CO) 3(apbi)Cl] ( 2) and [Re(CO) 3(apbt)Cl] ( 3) have been identified by IR, UV–Vis spectroscopy and X-ray analysis. The experimental studies on the complexes 1, 2 and 3 have been accompanied computationally by the density functional theory (DFT) calculations.