American Chemical Society, Journal of the American Chemical Society, 41(132), p. 14503-14508, 2010
DOI: 10.1021/ja104964x
Full text: Unavailable
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.