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New oxorhenium complexes with 2-(2′-hydroxyphenyl)-2-benzoxazolinato ligand. X-ray structure and DFT calculations for [ReOX2(hbo)(AsPh3)] and [ReOX2(hbo)(PPh3)] complexes |
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| Authors: | B Machura R Kruszynski J Kusz |
| Institution: | 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, Lodz University of Technology, 116 ?eromski Street, 90-924 ?ód?, Poland;3. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland |
| Abstract: | The reactions of ReOX3(AsPh3)2] and ReOX3(PPh3)2] with 2-(2′-hydroxyphenyl)-2-benzoxazoline (Hhbo) have been examined and ReOX2(hbo)(AsPh3)] and ReOX2(hbo)(PPh3)] (X = Cl, Br) complexes have been obtained. The crystal and molecular structures of ReOCl2(hbo)(AsPh3)] (1) and ReOBr2(hbo)(PPh3)] (4) have been determined. The electronic structures of 1 and 4 have been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 and 4 have been calculated with the time-dependent DFT method, and the UV–Vis spectra of these complexes have been discussed. |
| Keywords: | Rhenium oxo complexes 2-(2&prime -Hydroxyphenyl)-2-benzoxazoline X-ray and electronic structure DFT calculations NBO analysis |
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