Synthesis,spectroscopic investigation,structural characterization and DFT calculation of the complexes [ReX2(N2COPh)(4-PhPyr)(PPh3)2] (X = Cl, Br) |
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| Authors: | S Michalik B Machura R Kruszynski J Kusz M Krompiec |
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| Institution: | 1. Department of Inorganic and Coordination Chemistry, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;2. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;3. Department of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Technical University of Lodz, 116 ?eromski St., 90-924 ?ód?, Poland;4. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland |
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| Abstract: | The reactions of ReX2(η2-N2COPh-N′,O)(PPh3)2] with 4-phenylpyrimidine have been performed. As a result, the two complexes ReX2(N2COPh)(4-PhPyr)(PPh3)2] (X = Cl, Br) (4-PhPyr = 4-phenylpyrimidine), isostructural in the solid state, have been obtained. The crystal and molecular structures of (ReCl2(N2COPh)(4-PhPyr)(PPh3)2])2·CHCl3 (1) and (ReBr2(N2COPh)(4-PhPyr)(PPh3)2])2·CHCl3 (2) have been determined. The electronic structure of ReCl2(N2COPh)(4-PhPyr)(PPh3)2] has been examined using the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of ReCl2(N2COPh)(4-PhPyr)(PPh3)2] has been discussed on this basis. |
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| Keywords: | Rhenium benzoyldiazenido complexes X-ray and electronic structure DFT calculations NBO analysis |
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