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A DFT study of U(VI) hydroxy complexes was performed with special attention paid to the [(UO 2 ) 3 (OH) 5 (H 2 O) 4-7 ] + and [(UO 2 ) 4 (OH) 7 (H 2 O) 5-8 ] + species. It was established that the ionicity of the U=O bond increased when moving from [(UO 2 )(H 2 O) 5 ] 2+ , [(UO 2 ) 2 (OH)(H 2 O) 8 ] 3+ , [(UO 2 ) 2 (OH) 2 (H 2 O) 6 ] 2+ , [(UO 2 ) 3 (OH) 5 (H 2 O) 4-6 ] + to [(UO 2 ) 4 (OH) 7 (H 2 O) 5-8 ] + species. In both [(UO 2 ) 3 (OH) 5 (H 2 O) 4-6 ] + and [(UO 2 ) 4 (OH) 7 (H 2 O) 5-8 ] + complexes, the U=O bond was observed to have a range of different lengths which depended on the composition of the first coordination sphere of UO 2  2+ . The cyclic structures of trimeric complexes were somewhat more stable than their linear structures, which was probably due to the steric effect.

A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers