A density functional theory study of uranium(vi) nitrate monoamide complexes

Antonio Prestianni, Antonio Prestianni, Alexandre Chagnes, Laurent Joubert, Carlo Adamo, Gérard Cote

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


Density functional theory calculations were performed on uranyl complexed with nitrate and monoamide ligands (L) [UO 2(NO 3) 2·2L]. The obtained results show that the complex stability is mainly governed by two factors: (i) the maximization of the polarizability of the coordinating ligand and (ii) the minimization of the steric hindrance effects. Furthermore, the electrostatic interaction between ligands and uranium(vi) was found to be a crucial parameter for the complex stability. These results pave the way to the definition of (quantitative) property/structure relationships for the in silico screening of monoamide ligands with improved extraction efficiency of uranium(vi) in nitrate acidic solution.
Original languageEnglish
Pages (from-to)19371-19377
Number of pages7
JournalPhysical Chemistry Chemical Physics
Publication statusPublished - 2011

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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