Selective separation of thorium and uranyl in phases of different polarity using novel benzoxazole-based ligands: A DFT study

•Investigating the separation effect of the ligands on Th4+/UO22+ in four solvents, and determining the separation form.•The N atom in oxazole ring of the ligand is more nucleophilic than that in pyridine ring.•Revealing the electronic transfer within different components of the complex by ETS-NOCV method.•Providing the Gibbs free energy changes of the possible twelve reaction equations for thorium.•Suggesting a potential application of benzoxazole-based ligands in the separation of Th4+/UO22+.