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

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

Risultato della ricerca: Article

11 Citazioni (Scopus)

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.
Lingua originaleEnglish
pagine (da-a)19371-19377
Numero di pagine7
RivistaPhysical Chemistry Chemical Physics
Volume13
Stato di pubblicazionePublished - 2011

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Uranium
Nitrates
uranium
Density functional theory
nitrates
density functional theory
Ligands
ligands
Coulomb interactions
Screening
screening
electrostatics
optimization
interactions

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cita questo

Prestianni, A., Joubert, L., Adamo, C., Cote, G., Prestianni, A., & Chagnes, A. (2011). A density functional theory study of uranium(vi) nitrate monoamide complexes. Physical Chemistry Chemical Physics, 13, 19371-19377.

A density functional theory study of uranium(vi) nitrate monoamide complexes. / Prestianni, Antonio; Joubert, Laurent; Adamo, Carlo; Cote, Gérard; Prestianni, Antonio; Chagnes, Alexandre.

In: Physical Chemistry Chemical Physics, Vol. 13, 2011, pag. 19371-19377.

Risultato della ricerca: Article

Prestianni, A, Joubert, L, Adamo, C, Cote, G, Prestianni, A & Chagnes, A 2011, 'A density functional theory study of uranium(vi) nitrate monoamide complexes', Physical Chemistry Chemical Physics, vol. 13, pagg. 19371-19377.
Prestianni, Antonio ; Joubert, Laurent ; Adamo, Carlo ; Cote, Gérard ; Prestianni, Antonio ; Chagnes, Alexandre. / A density functional theory study of uranium(vi) nitrate monoamide complexes. In: Physical Chemistry Chemical Physics. 2011 ; Vol. 13. pagg. 19371-19377.
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AU - Chagnes, Alexandre

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