6533b823fe1ef96bd127f6dc
RESEARCH PRODUCT
A density functional theory study of uranium(VI) nitrate monoamide complexes.
Gérard CoteAlexandre ChagnesAntonio PrestianniLaurent JoubertCarlo Adamosubject
Steric effectsLigandExtraction (chemistry)Inorganic chemistryGeneral Physics and Astronomychemistry.chemical_elementUraniumUranylUranium complexes DFT nitrate acidic solutionchemistry.chemical_compoundchemistryNitrateComputational chemistryPolarizabilitySettore CHIM/03 - Chimica Generale E InorganicaDensity functional theoryPhysical and Theoretical Chemistrydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2011-09-29 | Physical chemistry chemical physics : PCCP |