Novel p-tolylimido rhenium(V) complexes of imidazole-derived ligand - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

作者：Machura B^*; Gryca I; Wolff M

来源：Polyhedron, 2012, 31(1): 128-135.

DOI：10.1016/j.poly.2011.09.006

• Imido rhenium complexes
• 2-Hydroxymethylbenzimidazole
• X-ray
• Electronic structure
• DFT and TDDFT calculations
• NBO analysis

Three novel imido rhenium complexes of biologically relevant ligand 2-hydroxymethylbenzimidazole: [Re(P-NC6H4CH3)Cl-2(hmbzim)(PPh3)]center dot CHCl3 (1), [Re(p-NC6H4CH3)Br-2(hmbzim)(PPh3)] (2) and [Re(P-NC6H4CH3)(hmbzim)(2)(PPh3)]ReO4 center dot MeOH (3) have been synthesized and characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The electronic spectra of 1 and 3 were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about binding in the complexes 1 and 3 was obtained by NBO analysis, which confirms a linear coordination mode of the p-NC6H4CH3 ligand and triple bond between the rhenium and imido ligand.

• 出版日期2012-1-4