Nucleophilic addition of water to 1-isoquinolinyl phenyl ketone. The synthesis, spectroscopic investigation, crystal and molecular structure and DFT calculations of [ReOBr2(iquinpk-OH)(PPh3)] |
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| Authors: | B. Machura, M. Wolff, A.
witlicka, R. Kruszynski,J. Kusz |
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| Affiliation: | aDepartment of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;bDepartment of X-Ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Technical University of Lodz, 116 Żeromski St., 90-924 Łódź, Poland;cInstitute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland |
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| Abstract: | The reaction of [ReOBr3(PPh3)2] with 1-isoquinolinyl phenyl ketone in acetone has been examined and the novel complex [ReOBr2(iquinpk-OH)(PPh3)] has been obtained. The complex has been characterised by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of [ReOBr2(iquinpk-OH)(PPh3)] has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of [ReOBr2(iquinpk-OH)(PPh3)] have been calculated with the time-dependent DFT method and the UV–Vis spectrum has been discussed on this basis. |
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| Keywords: | Rhenium(V) complexes 1-isoquinolinyl phenyl ketone Gem-diol form X-ray structure Electronic structure DFT calculations |
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