A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers.
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ABSTRACT:
SUBMITTER: Grabias E
PROVIDER: S-EPMC5533873 | biostudies-other | 2017
REPOSITORIES: biostudies-other
Publications
A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers.
Grabias Ewelina E Majdan Marek M
Journal of radioanalytical and nuclear chemistry 20170531 2
A DFT study of U(VI) hydroxy complexes was performed with special attention paid to the [(UO<sub>2</sub>)<sub>3</sub>(OH)<sub>5</sub>(H<sub>2</sub>O)<sub>4-7</sub>]<sup>+</sup> and [(UO<sub>2</sub>)<sub>4</sub>(OH)<sub>7</sub>(H<sub>2</sub>O)<sub>5-8</sub>]<sup>+</sup> species. It was established that the ionicity of the U=O bond increased when moving from [(UO<sub>2</sub>)(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup>, [(UO<sub>2</sub>)<sub>2</sub>(OH)(H<sub>2</sub>O)<sub>8</sub>]<sup>3+</sup>, [(U ...[more]
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