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Document type:
Journal Article 
Author(s):
Schlosser, F.; Moskaleva, L. V.; Kremleva, A.; Kruger, S.; Rosch, N. 
Title:
Comparative density functional study of the complexes UO2(CO3)(3) (4-) and (UO2)(3)(CO3)(6) (6-) in aqueous solution 
Abstract:
With a relativistic all-electron density functional method, we studied two anionic uranium(VI) carbonate complexes that are important for uranium speciation and transport in aqueous medium, the mononuclear tris(carbonato) complex [UO2(CO3)(3)](4) and the trinuclear hexa(carbonato) complex [(UO2)(3)(CO3)(6)](6-). Focusing on the structures in solution, we applied for the first time a full solvation treatment to these complexes. We approximated short-range effects by explicit aqua ligands and desc...    »
 
Congress title:
ISI Document Delivery No.: 608MI Times Cited: 3 Cited Reference Count: 78 Schlosser, Florian Moskaleva, Lyudmila V. Kremleva, Alena Krueger, Sven Roesch, Notker Moskaleva, Lyudmila/D-1889-2012; Kremleva, Alena/K-7309-2012 Bundesministerium fur Wirtschaft und Technologie [02E9450, 02E9693]; Fonds der Chemischen Industrie (Germany) This work was supported by the Bundesministerium fur Wirtschaft und Technologie (grants no. 02E9450, 02E9693) and Fonds der Chemischen Industrie (Germany). 3 Royal so...    »
 
Journal title:
Dalton Transactions 
Year:
2010 
Journal volume:
39 
Journal issue:
24 
Pages contribution:
5705-5712 
Fulltext / DOI: