A novel rhenium(III) complex with bis(pyrazol-1-yl)methane: X-ray structure and DFT calculations for [ReCl3(bpzm)(PPh3)] |
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| Authors: | B. Machura R. Penczek R. Kruszynski J. Kłak 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)2] complex reacts with bis(pyrazol-1-yl)methane (bpzm) to give [ReCl3(bpzm)(PPh3)]. This compound has been studied by IR, UV–Vis spectroscopy, magnetic measurement and X-ray crystallography. The molecular orbital diagram of [ReCl3(bpzm)(PPh3)] has been calculated with the density functional theory (DFT) method. The spin-allowed triplet–triplet electronic transitions of [ReCl3(bpzm)(PPh3)] have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of the title compound has been discussed on this basis. The magnetic behavior is characteristic of a mononuclear d4 low-spin octahedral Re(III) complex (3T1g ground state) and arises because of the large spin–orbit coupling (ζ = 2500 cm−1), which gives a diamagnetic ground state. |
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| Keywords: | Rhenium(III) complexes Bis(pyrazol-1-yl)methane ligand X-ray structure DFT calculations Magnetic measurement |
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