Synthesis and Characterization of Two Uranyl-Aryl “Ate” Complexes |
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| Authors: | Osvaldo Ordoñez Dr Xiaojuan Yu Dr Guang Wu Dr Jochen Autschbach Dr Trevor W Hayton |
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| Institution: | 1. Department of Chemistry and Biochemistry, University of California Santa Barbara, Santa Barbara, CA, 93106 USA;2. Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY, 14260 USA |
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| Abstract: | Reaction of UO2Cl2(THF)3] with 3 equivalents of LiC6Cl5 in Et2O resulted in the formation of first uranyl aryl complex Li(Et2O)2(THF)]UO2(C6Cl5)3] (Li] 1 ]) in good yields. Subsequent dissolution of Li] 1 ] in THF resulted in conversion into Li(THF)4]UO2(C6Cl5)3(THF)] (Li] 2 ]), also in good yields. DFT calculations reveal that the U−C bonds in Li] 1 ] and Li] 2 ] exhibit appreciable covalency. Additionally, the 13C NMR chemical shifts for their Cipso environments are strongly affected by spin-orbit coupling—a consequence of 5f orbital participation in the U−C bonds. |
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| Keywords: | actinides chemical shift covalency density functional calculations uranyl organometallic |
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