Synthesis,spectroscopic characterization,crystal and molecular structure of [ReOBr(hmquin-7-COOH)2] and [ReOCl(hmquin-7-COOH)2] · MeCN complexes. DFT and TD-DFT calculations for [ReOBr(hmquin-7-COOH)2] |
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| Authors: | B Machura J Kusz D Tabak 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. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland;3. Department of Organic Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;4. 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 ReOBr(hmquin-7-COOH)2] (1) and ReOCl(hmquin-7-COOH)2] · MeCN (2 · MeCN) complexes have been prepared by treatment of ReOX3(AsPh3)2] with an excess of 8-hydroxy-2-methylquinoline-7-carboxylic acid in acetonitrile. The compounds were characterized structurally and spectroscopically. The electronic structure of 1 has been calculated with the density functional theory (DFT) method, and additional information about binding has been obtained by NBO analysis. The UV–Vis spectrum of 1 has been discussed on the basis of TDDFT calculations. |
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| Keywords: | Rhenium oxo complexes Quinoline ligands X-ray and electronic structure DFT calculations NBO analysis |
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