Oxorhenium complexes with the 8-quinolinolato ligand. X-ray structure and DFT calculations for [ReOX2(hqn)(AsPh3)] and [ReOX2(hqn)(PPh3)] complexes |
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| Authors: | B. Machura S. Michalik R. Kruszynski J. Kusz |
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| Affiliation: | 1. Department of Inorganic and Coordination Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;2. Department of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Lodz University of Technology, 116 ?eromski St., 90-924 ?ód?, Poland;3. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland |
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| Abstract: | The reactions of [ReOX3(AsPh3)2] and [ReOX3(PPh3)2] with 8-hydroxyquinoline (Hhqn) have been examined and the complexes [ReOX2(hqn)(AsPh3)] and [ReOX2(hqn)(PPh3)] (X = Cl, Br) have been obtained, respectively. The crystal and molecular structures of [ReOCl2(hqn)(AsPh3)] (1) and [ReOBr2(hqn)(PPh3)] (4) have been determined. The electronic structure of 1 has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of [ReOCl2(hqn)(AsPh3)] has been discussed on this basis. |
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| Keywords: | Rhenium oxo complexes 8-Hydroxyquinoline X-ray and electronic structure DFT calculations NBO analysis |
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