Recovery and DFT investigation of Zr(IV) from U–Zr aqueous solutions by bisdiglycolamide ligand.

The selective separation of Zr(IV) from a simulated waste solution containing U(VI) and Zr(IV) was investigated using the extraction method with N,N,N′′′′,N′′′′-tetraoctyl-N′′′,N′′′-(N′′,N′′-diethyl)-ethidene bisdiglycolamide (TOEE-BisDGA) dissolved in n-octanol. TOEE-BisDGA demonstrated outstanding kinetic performance, achieving quantitative (> 99%) and selective extraction of Zr(IV) during the extraction process. Slope analysis indicated the formation of a 1:1 complex between the ligand and Zr(IV). Furthermore, the application of density functional theory calculations confirmed the superior selectivity of TOEE-BisDGA towards Zr(IV) compared to U(VI). [ABSTRACT FROM AUTHOR]