Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 132, Issue 41, Pages 14503-14508Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja104964x
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Funding
- Office of Basic Energy Sciences, U.S. Department of Energy [USDOE/DE-SC002183]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001089]
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Quantum chemical calculations were performed to understand the formation of nanoscale cage clusters based on uranyl ions. We investigated the uranyl-peroxide-uranyl interaction and compared the geometries of clusters with and without such interactions. We show that a covalent interaction along the U-O-peroxo bonds causes the U-O-2-U dihedral angle to be bent, and it is this inherent bending of the configuration that encourages curvature and cage cluster formation. The U-O-2-U dihedral angle of the peroxo bridge is tuned by the size or electronegativity of the counterion present.
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