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001029558 0247_ $$2doi$$a10.1021/acs.inorgchem.4c01793
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001029558 0247_ $$2datacite_doi$$a10.34734/FZJ-2024-05168
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001029558 1001_ $$0P:(DE-HGF)0$$aGreif, Gerlinde$$b0$$eFirst author
001029558 245__ $$a6-(6-Methyl-1,2,4,5-Tetrazine-3-yl)-2,2′-Bipyridine: A N-Donor Ligand for the Separation of Lanthanides(III) and Actinides(III)
001029558 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2024
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001029558 520__ $$aHere, we report the synthesis of the 6-(6-methyl-1,2,4,5-tetrazine-3-yl)-2,2′-bipyridine (MTB) ligand that has been developed for lanthanide/actinide separation. A multimethod study of the complexation of MTB with trivalent actinide and lanthanide ions is presented. Single-crystal X-ray diffraction measurements reveal the formation of [Ce(MTB)2(NO3)3], [Pr(MTB)(NO3)3H2O], and [Ln(MTB)(NO3)3MeCN] (Ln = Nd, Sm, Eu, Gd). In addition, the complexation of Cm(III) with MTB in solution was studied by time-resolved laser fluorescence spectroscopy. The results show the formation of [Cm(MTB)1–3]3+ complexes, which occur in two different isomers. Quantum chemical calculations reveal an energy difference between these isomers of 12 kJ mol–1, clarifying the initial observations made by time-resolved laser fluorescence spectroscopy (TRLFS). Furthermore, quantum theory of atoms in molecules (QTAIM) analysis of the Cm(III) and Ln(III) complexes was performed, indicating a stronger covalent contribution in the Cm–N interaction compared to the respective Ln–N interaction. These findings align well with extraction data showing a preferred extraction of Am and Cm over lanthanides (e.g., max. SFAm/Eu = 8.3) at nitric acid concentrations <0.1 mol L–1 HNO3.
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001029558 536__ $$0G:(BMBF)02NUK059D$$aVerbundprojekt f-Char: Spektroskopische Charakterisierung von f-Element-Komplexen mit soft donor-Liganden, Teilprojekt D (02NUK059D)$$c02NUK059D$$x1
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001029558 7001_ $$0P:(DE-Juel1)167486$$aSauerwein, Fynn S.$$b1$$eFirst author
001029558 7001_ $$0P:(DE-HGF)0$$aWeßling, Patrik$$b2$$eFirst author
001029558 7001_ $$0P:(DE-HGF)0$$aDuckworth, Tamara M.$$b3
001029558 7001_ $$0P:(DE-HGF)0$$aPatzschke, Michael$$b4
001029558 7001_ $$0P:(DE-HGF)0$$aGericke, Robert$$b5
001029558 7001_ $$0P:(DE-HGF)0$$aSittel, Thomas$$b6
001029558 7001_ $$0P:(DE-HGF)0$$aMärz, Juliane$$b7
001029558 7001_ $$0P:(DE-Juel1)130438$$aWilden, Andreas$$b8
001029558 7001_ $$0P:(DE-Juel1)130383$$aModolo, Giuseppe$$b9$$ufzj
001029558 7001_ $$0P:(DE-HGF)0$$aPanak, Petra J.$$b10
001029558 7001_ $$0P:(DE-HGF)0$$aRoesky, Peter W.$$b11$$eCorresponding author
001029558 773__ $$0PERI:(DE-600)1484438-2$$a10.1021/acs.inorgchem.4c01793$$gp. acs.inorgchem.4c01793$$n33$$p15259–15269$$tInorganic chemistry$$v63$$x0020-1669$$y2024
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