How amidoximate binds the uranyl cation.
How amidoximate binds the uranyl cation.
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DOI：
10.1021/ic300062s
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发表时间：
2012-02
影响因子：
4.6
通讯作者：
S. Vuković;L. Watson;S. Kang;R. Custelcean;B. Hay
中科院分区：
文献类型：
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作者：
S. Vuković;L. Watson;S. Kang;R. Custelcean;B. Hay
本研究确定了氨肟酸阴离子AO如何与铀酰阳离子UO（2）（2+）相互作用。用密度泛函理论计算了一系列[UO（2）（AO）（x）（OH（2））（y）]（2-x）（x = 1-3）配合物中可能的结合基序。这些基序包括与肟基的氧原子或氮原子的单齿结合、涉及肟氧原子和酰胺氮原子的双齿螯合以及与N-O键的η（2）结合。理论结果表明，η（2）模体是最稳定的形式。这一预测得到了UO（2）（2+）与乙酰偕胺肟和苄偕胺肟阴离子配合物单晶X射线衍射的证实。
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.