title: A density functional theory study of uranium(VI) nitrate monoamide complexes.
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.
authors.affiliation: Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie (UMR 7575), Ecole Nationale Supérieure de Chimie de Paris (Chimie Paristech), 11 rue Pierre et Marie Curie, 75231 Paris Cedex 05, France.
authors.forename: Antonio
authors.initials: A
authors.lastname: Prestianni
authors.forename: Laurent
authors.initials: L
authors.lastname: Joubert
authors.forename: Alexandre
authors.initials: A
authors.lastname: Chagnes
authors.forename: Gérard
authors.initials: G
authors.lastname: Cote
authors.forename: Carlo
authors.initials: C
authors.lastname: Adamo