Synthesis,spectroscopic characterization,X-ray structure and DFT calculations of rhenium(III) complex with 1-isoquinolinyl phenyl ketone |
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| Authors: | B. Machura R. Kruszynski J. Mroziński J. Kusz |
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| Affiliation: | 1. Department of Crystallography, 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. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14 Street, 50-383 Wroc?aw, Poland;4. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland |
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| Abstract: | The [ReCl3(MeCN)(PPh3)] complex reacts with 1-isoquinolinyl phenyl ketone (N–O) to give [ReCl3(N–O)(PPh3)]. The compound has been studied by IR, UV–Vis spectroscopy, magnetic measurements and X-ray crystallography. The magnetic behavior is characteristic of mononuclear octahedral Re(III) complex with d4 low-spin (3T1g ground state) and arises because of the large spin–orbit coupling, which gives diamagnetic ground state. The molecular orbital diagram of [ReCl3(N–O)(PPh3)] has been calculated with the density functional theory (DFT) method, and time-dependent DFT (TD-DFT) calculations have been employed in order to discussion of its spectroscopic properties in more detail. |
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| Keywords: | Rhenium(III) complexes 1-Isoquinolinyl phenyl ketone X-ray structure DFT calculations Magnetic measurements |
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