title: How amidoximate binds the uranyl cation.
abstract: This study identifies how the amidoximate anion, AO, interacts with the uranyl cation, UO(2)(2+). Density functional theory calculations have been used to evaluate possible binding motifs in a series of [UO(2)(AO)(x)(OH(2))(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 η(2) binding with the N-O bond. The theoretical results establish the η(2) motif to be the most stable form. This prediction is confirmed by single-crystal X-ray diffraction of UO(2)(2+) complexes with acetamidoxime and benzamidoxime anions.
authors.affiliation: Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6119, USA.
authors.forename: Sinisa
authors.initials: S
authors.lastname: Vukovic
authors.forename: Lori A
authors.initials: LA
authors.lastname: Watson
authors.forename: Sung Ok
authors.initials: SO
authors.lastname: Kang
authors.forename: Radu
authors.initials: R
authors.lastname: Custelcean
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay