Abstract
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-Operoxo bonds causes the U-O2-U dihedral angle to be bent, and it is this inherent bending of the configuration that encourages curvature and cage cluster formation. The U-O2-U dihedral angle of the peroxo bridge is tuned by the size or electronegativity of the counterion present.
Original language | English (US) |
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Pages (from-to) | 14503-14508 |
Number of pages | 6 |
Journal | Journal of the American Chemical Society |
Volume | 132 |
Issue number | 41 |
DOIs | |
State | Published - Oct 20 2010 |