A novel tricarbonyl rhenium complex of 2-benzoylpyridine - Synthesis, spectroscopic characterization, X-ray structure and DFT calculations |
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| Authors: | B. Machura R. Kruszynski |
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| Affiliation: | a Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland
b 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 |
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| Abstract: | The reaction of Re(CO)5Cl with 2-benzoylpyridine (bopy) has been examined and a novel Re(CO)3+ tricarbonyl - fac-[Re(CO)3(bopy)Cl] - has been obtained. 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(bopy)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(I) carbonyl complexes X-ray structure UV-Vis spectra DFT calculations |
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