Novel oxorhenium complexes with 2-(2′-hydoxy-5′-methylphenyl)benzotriazolato ligand. X-ray studies,spectroscopic characterization and DFT calculations |
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| Authors: | B. Machura M. Wolff R. Kruszynski J. Kusz |
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| Affiliation: | 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;3. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland |
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| Abstract: | The [ReOCl2(hmpbta)(AsPh3)] · MeCN, [ReOBr2(hmpbta)(AsPh3)] · MeCN, [ReOCl2(hmpbta)(PPh3)] · MeCN, [ReOBr2(hmpbta)(PPh3)] · MeCN, and [ReBr2(hmpbta)(PPh3)] · MeCN complexes have been prepared in the reactions of [ReOX3(EPh3)2] (X = Cl, Br; E = P, As) with 2-(2’-hydoxy-5′-methylphenyl)benzotriazole in molar ratio 1:1. All the compounds were structurally and spectroscopically characterized. The electronic structure of [ReOCl2(hmpbta)(AsPh3)] has been calculated with the density functional theory (DFT) method. The TDDFT/PCM calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase, and the UV–Vis spectrum of [ReOCl2(hmpbta)(AsPh3)] has been discussed on this basis. The paper reports also X-ray structure and DFT calculations for the disubstituted [ReOCl(hmpbta)2] chelate. |
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| Keywords: | Rhenium oxo complexes 2-(2&prime -Hydoxy-5&prime -methylphenyl)benzotriazole X-ray and electronic structure DFT calculations NBO analysis |
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