X-ray structure,spectroscopic characterisation and DFT calculations of the [Re(CO)3(2,2′-biquinoline)Cl] complex |
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| Authors: | B. Machura R. Kruszynski |
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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. X-ray Crystallography Laboratory, Institute of General and Ecological Chemistry, Technical University of ?ód?, 116 ?eromski Street, 90-924 ?ód?, Poland |
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| Abstract: | The fac-[Re(CO)3(2,2′-biquinoline)Cl] complex has been obtained in reaction of Re(CO)5Cl with 2,2′-biquinoline. The compound has been studied by IR, UV–Vis spectroscopy and X-ray crystallography. The molecular orbital diagram of the tricarbonyl has been calculated with the density functional theory (DFT) method. The spin-allowed singlet–singlet electronic transitions of [Re(CO)3(2,2′-biquinoline)Cl] 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 carbonyl complexes X-ray structure UV&ndash Vis spectra DFT calculations |
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