Synthesis,X-ray studies,spectroscopic investigation,and DFT calculations of [ReBr3(dppt)(OPPh3)] |
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| Authors: | B. Machura M. Wolff A. Świtlicka R. Kruszynski J. Mroziński |
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| Affiliation: | (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 Żeromski St., 90-924 Lodz, Poland;(3) Faculty of Chemistry, Wroclaw University, F. Joliot-Curie 14 St., 50-383 Wrocław, Poland |
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| Abstract: | The reaction of [ReOBr3(PPh3)2] with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-trazine (dppt) has been examined and [ReBr3(dppt)(OPPh3)] has been obtained. It was characterised by IR, UV–Vis spectroscopy, magnetic measurements, and X-ray crystallography. The electronic structure of [ReBr3(dppt)(OPPh3)] has been studied by DFT/B3LYP level calculations, and TDDFT calculations were employed for discussion of its electronic spectrum in more detail. The magnetic behavior is characteristic of mononuclear complexes with d4 low-spin octahedral Re(III) complexes (3T1g ground state) and arise because of the large spin–orbit coupling (ζ = 2500 cm−1), which gives diamagnetic ground state. |
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