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

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.