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

Physical Chemistry Chemical Physics Pub Date: 2011-09-28 DOI: 10.1039/C1CP22320H

Abstract

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.

Graphical abstract: A density functional theory study of uranium(vi) nitrate monoamide complexes
Recommended Literature