During the last decade, the uranium chemistry has enabled the synthesis of a wide variety of self-assembled uranyl-peroxide nanocapsules. Their growth is highly influenced by the alkali cations present in solution that seem to be critical. Indeed the X-Ray diffraction structures revealed that the alkali cations are located inside the nanocapsules in a selective way.We will show in this communication that the isolated square and pentagonal building blocks are stable species based on DFT calculations. Furthermore we will demonstrate the strong affinity of both building blocks for Na+. Additionally, if Na+ is not present in solution, Li+ prefers to bind to square building blocks while K+ prefers the coordination to pentagonal ones. The hexagonal building blocks are not strogly stabilized by the alkali cations and they might be considered as linkers between the other building blocks. Furthermore we will also study the ion pairing on the complete [(UO2)20(O2)30]20- nanocapsule.

On the origin of the cation templated self-assembly of uranyl-peroxide nanocapsules

243rd National Meeting (2012)

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