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Issue 43, 2011
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A density functional theory study of uranium(vi) nitrate monoamide complexes

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Abstract

Density functional theory calculations were performed on uranyl complexed with nitrate and monoamide ligands (L) [UO2(NO3)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.

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

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Publication details

The article was received on 16 Jul 2011, accepted on 26 Aug 2011 and first published on 28 Sep 2011


Article type: Paper
DOI: 10.1039/C1CP22320H
Phys. Chem. Chem. Phys., 2011,13, 19371-19377

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

    A. Prestianni, L. Joubert, A. Chagnes, G. Cote and C. Adamo, Phys. Chem. Chem. Phys., 2011, 13, 19371
    DOI: 10.1039/C1CP22320H

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