Oxorhenium(V) complexes with quinoline-2-carboxylate ligand. X-ray structure of [ReOCl2(quin-2-c)(PPh3)] and [ReOBr2(quin-2-c)(AsPh3)] complexes: DFT and TD-DFT calculations for [ReOCl2(quin-2-c)(PPh3)] |
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| Authors: | B Machura R Kruszynski |
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| Institution: | 1. Department of Crystallography, 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 |
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| Abstract: | Novel ReOX2(quin-2-c)(EPh3)] complexes (X = Cl, Br; E = As, P; quin-2-c = quinoline-2-carboxylate ion) have been prepared by treatment of ReOX3(EPh3)2] with quinoline-2-carboxylic acid in acetone at room temperature. All the complexes were characterised by IR, UV–Vis spectroscopy and elemental analysis. The crystal and molecular structures have been determined for ReOCl2(qiun-2c)(PPh3)] (1) and ReOBr2(qiun-2c)(AsPh3)] (4). 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. |
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| Keywords: | Rhenium oxo complexes Quinoline-2-carboxylate ligand X-ray and electronic structure DFT calculations NBO analysis |
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