Au as a Surrogate for F: The Case of UAu6 vs UF6,Journal of the American Chemical Society

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Au as a Surrogate for F: The Case of UAu6 vs UF6
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2022-10-24 , DOI: 10.1021/jacs.2c08231
Rachel M Harris ₁ , Zhaoguo Zhu ₁ , Deepika ₂ , Burak A Tufekci ₁ , Kirk Peterson ₃ , Puru Jena ₂ , Kit H Bowen ₁

Affiliation

Here, anion photoelectron spectroscopy and first-principles quantum chemistry are used to demonstrate to what degree Au can act as a surrogate for F in UF₆ and its anion. Unlike UF₆, UAu₆ exhibits strong ligand–ligand, i.e., Au–Au, interactions, resulting in three low-lying isomers, two of which are three-dimensional while the third isomer has a ring-like quasi two-dimensional structure. Additionally, all the UAu₆ isomers have open-shell electrons, which in nearly all cases are localized on the central U atom. The adiabatic electron affinity and vertical detachment energy are measured to be 3.05 ± 0.05 and 3.28 ± 0.05 eV, respectively, and are in very good agreement with calculations.

中文翻译：

Au 作为 F 的替代品：UAu6 与 UF6 的案例

在这里，阴离子光电子能谱和第一性原理量子化学用于证明 Au 在多大程度上可以作为 UF ₆及其阴离子中 F 的替代物。与UF ₆不同，UAu ₆表现出强烈的配体-配体，即Au-Au相互作用，产生三种低位异构体，其中两种是三维的，而第三种异构体具有环状准二维结构。此外，所有 UAu ₆异构体都具有开壳层电子，几乎在所有情况下都位于中心 U 原子上。测得的绝热电子亲和力和垂直脱离能分别为 3.05 ± 0.05 和 3.28 ± 0.05 eV，与计算结果非常吻合。

更新日期：2022-10-24

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