New oxorhenium complexes with the 8-quinolinolato ligand: X-ray structure and DFT calculations for [ReOBr(hqn)2] |
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| Authors: | B. Machura R. Kruszynski |
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| Affiliation: | 1. Department of Inorganic and Radiation Chemistry, 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, Lodz University of Technology, 116 ?eromski Street, 90-924 ?ód?, Poland |
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| Abstract: | ![]()
The reactions of [ReO(OEt)X2(PPh3)2] (X = Cl or Br) with 8-hydroxyquinoline (Hhqn) have been examined and the [ReOX(hqn)2] complexes have been obtained. The crystal and molecular structures of [ReOBr(hqn)2] have been determined. The electronic structure of [ReOBr(hqn)2] has been calculated with the density functional theory (DFT) method, and additional information about binding in the ReO3+ unit has been obtained by NBO analysis. The spin-allowed electronic transitions of [ReOBr(hqn)2] have been calculated with the time-dependent DFT method, and the UV–Vis spectra of the [ReOX(hqn)2] compounds have 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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