The hydroxide complexes of the actinyl ions [AnO<sub>2</sub>]<sup>n+</sup>, An = U, Np, Pu and n = 1, 2, are of both fundamental and practical interest. Accordingly, they have been of ongoing interest for both experimental and computational actinide chemists. Practical interest arises from the environmental importance of these systems (e.g. waste tanks) while a number of fundamental questions regarding bonding, periodic trends, etc. have been addressed. Our older computational work included the prediction of “cis-uranyl” species and studies of the mechanism for the experimentally observed oxo-ligand exchange. More recent work focusses on comparative studies of the uranyl and plutonyl hydroxide systems. Differences between uranyl and plutonyl can be traced to the greater hydroxo- and oxo-philicity of the former.

Computational investigations of actinyl hydroxide complexes

251st National Meeting (2016)

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