Novel p-tolylimido rhenium(V) complexes of imidazole-derived ligand - Synthesis, X-ray studies, spectroscopic characterization and DFT calculations |
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| Authors: | B. Machura I. GrycaM. Wolff |
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| Affiliation: | Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland |
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| Abstract: | Three novel imido rhenium complexes of biologically relevant ligand 2-hydroxymethylbenzimidazole: [Re(p-NC6H4CH3)Cl2(hmbzim)(PPh3)]·CHCl3 (1), [Re(p-NC6H4CH3)Br2(hmbzim)(PPh3)] (2) and [Re(p-NC6H4CH3)(hmbzim)2(PPh3)]ReO4·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. |
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| Keywords: | Imido rhenium complexes 2-Hydroxymethylbenzimidazole X-ray Electronic structure DFT and TDDFT calculations NBO analysis |
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