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.
|Number of pages||7|
|Journal||Physical Chemistry Chemical Physics|
|Publication status||Published - 2011|
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry