Synthesis,spectroscopic characterization,crystal and molecular structure of [ReOX2(bopyH)(PPh3)] complexes: DFT calculations for [ReOCl2(bopyH)(PPh3)] |
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| Authors: | B. Machura J. Miłek R. Kruszynski J. Kusz J. Mroziński |
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| Affiliation: | 1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna Street, 40-006 Katowice, Poland;2. Department of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Technical University of Lodz, 116 ?eromski Street, 90-924 ?ód?, Poland;3. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland;4. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14 Street, 50-383 Wroc?aw, Poland |
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| Abstract: | The reactions of [ReOX3(PPh3)2] (X = Cl, Br) with benzoylpyridine (bopy) have been examined and novel [ReOX2(bopyH)(PPh3)] oxocompounds have been obtained. The complexes were structurally and spectroscopically characterised. In the both structures two-electron reduced form of benzoylpyridine is coordinated to the central ion. The electronic structure of [ReOCl2(bopyH)(PPh3)] has been calculated with the density functional theory (DFT) method, and additional information about binding has been obtained by NBO analysis. The UV–Vis spectrum of the [ReOCl2(bopyH)(PPh3)] has been discussed on the basis of TDDFT calculations. |
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| Keywords: | Rhenium oxo complexes Benzoylpyridine X-ray and electronic structure DFT calculations NBO analysis |
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