Journal
INORGANIC CHEMISTRY
Volume 51, Issue 6, Pages 3855-3859Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ic300062s
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Funding
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. DOE
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This study identifies how the amidoximate anion, AO, interacts with the uranyl cation, UO22+. Density functional theory calculations have been used to evaluate possible binding motifs in a series of [UO2(AO)(x)(OH2)(y)](2-x) (x = 1-3) complexes. These motifs include monodentate binding to either the oxygen or the nitrogen atom of the oxime group, bidentate chelation involving the oxime oxygen atom and the amide nitrogen atom, and eta(2) binding with the N-O bond. The theoretical results establish the eta(2) motif to be the most stable form. This prediction is confirmed by single-crystal X-ray diffraction of UO22+ complexes with acetamidoxime and benzamidoxime anions.
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