Novel rhenium(III) complexes with the picolinate ligand: Synthesis,spectroscopic investigations,X-ray structures and DFT calculations for [ReX2(pic)(PPh3)2] complexes |
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| Authors: | B Machura M Wolff R Kruszynski J Mroziński J Kusz |
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| Institution: | 1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 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 St., 90-924 ?ód?, Poland;3. Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14 St., 50-383 Wroc?aw, Poland;4. Institute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland |
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| Abstract: | The paper presents a combined experimental and computational study of novel rhenium(III) complexes with the picolinate ligand – ReCl2(pic)(PPh3)2] (1) and ReBr2(pic)(PPh3)2] (2). Both complexes 1 and 2 have been characterised spectroscopically and structurally (by single-crystal X-ray diffraction). Complex 1 has been additionally studied by magnetic measurement. 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. DFT and time-dependent (TD)DFT calculations have been carried out for complex 1, and UV–vis spectra of the ReX2(pic)(PPh3)2] compounds have been discussed on this basis. |
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| Keywords: | Keywords Rhenium complexes Picolinate ligand X-ray Electronic structure DFT calculations magnetic measurement |
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