INOR 906 |
| Relativistic all-electron density functional calculations have been performed on various uranyl complexes that occur in natural aqueous systems. Mononuclear as well as bi- and trinuclear carbonato complexes are compared. The reduced stability of the triuranyl-hexacarbonato complex compared to mononuclear species is rationalized by an effective undercoordination of the uranyl moieties, which is supported by geometry and energy data. In agreement with experiment, various isomers of uranyl-hydroxo-carbonate are found to be nearly degenerate. Also fundamental thermochemical data for uranyl are discussed and an accurate value for the enthalpy of formation of uranyl is derived. |
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Computational Chemistry
8:30 AM-12:10 PM, Wednesday, 13 September 2006 Moscone Center -- Room 305, Oral
Division of Inorganic Chemistry |