How Amidoximate Binds
the Uranyl Cation
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Abstract
This study identifies how the amidoximate anion, AO,
interacts
with the uranyl cation, UO<sub>2</sub><sup>2+</sup>. Density functional
theory calculations have been used to evaluate possible binding motifs
in a series of [UO<sub>2</sub>(AO)<sub><i>x</i></sub>(OH<sub>2</sub>)<sub><i>y</i></sub>]<sup>2–<i>x</i></sup> (<i>x</i> = 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<sup>2</sup> binding
with the N–O bond. The theoretical results establish the η<sup>2</sup> motif to be the most stable form. This prediction is confirmed
by single-crystal X-ray diffraction of UO<sub>2</sub><sup>2+</sup> complexes with acetamidoxime and benzamidoxime anions