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.

Prestianni, A., Joubert, L., Chagnes, A., Cote, G., Adamo, C. (2011). A density functional theory study of uranium(vi) nitrate monoamide complexes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 19371-19377 [10.1039/c1cp22320h].

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

PRESTIANNI, Antonio;
2011-01-01

Abstract

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.
Settore CHIM/03 - Chimica Generale E Inorganica
Prestianni, A., Joubert, L., Chagnes, A., Cote, G., Adamo, C. (2011). A density functional theory study of uranium(vi) nitrate monoamide complexes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 19371-19377 [10.1039/c1cp22320h].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/65128
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