Synthesis,crystal, molecular,and electronic structure of [ReOCl3(bpzm)] complex |
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| Authors: | B. Machura R. Penczek R. Kruszynski J. Kusz |
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| Affiliation: | 1. Department of Inorganic and Coordination 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;3. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland |
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| Abstract: | The [ReOCl3(OAsPh3)(AsPh3)] and [ReOCl3(PPh3)2] complexes react with bis(pyrazol-1-yl)methane (bpzm) to give [ReOCl3(bpzm)]. The compound has been studied by IR, UV–Vis spectroscopy, and X-ray crystallography. The molecular orbital diagram of the oxocomplex has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [ReOCl3(bpzm)] have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis. |
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| Keywords: | Rhenium oxo complexes Bis(pyrazol-1-yl)methane X-ray structure DFT calculations |
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