INOR 106 |
| We applied an all-electron relativistic density functional method to monocarboxylate complexes of actinyls in aqueous solution. Focusing on uranyl, we compared complexes with different carboxylic acids as well as different coordination modes of this functional group. Structural and energetic results were found to be similar for aliphatic and aromatic acids. Bidentate coordination is favored as a thermodynamic effect. Comparison to EXAFS results for carboxylic and humic acids shows that average equatorial U-O distances for uranyl are mainly determined by the coordination number. We discuss the implications of these findings for the actinyl complexation by humic substances. |
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Lanthanides and Actinides
1:30 PM-5:00 PM, Sunday, 10 September 2006 Moscone Center -- Room 307, Oral
Division of Inorganic Chemistry |