Adsorptive interaction of ⁹⁰Y and ⁹⁰Sr with diglycolamide based resin. A density functional theory

Radiopharmaceuticals based on ⁹⁰Y are widely used for therapeutic purposes. Several experimental studies have been reported on adsorptive separation processes for recovery of ⁹⁰Y, however there has been relatively less theoretical study on adsorption mechanism of ⁹⁰Sr-⁹⁰Y group. We have attempted to carry out theoretical studies on adsorption of Y(III) and Sr(II) with N, N, N', N'-tetraoctyldiglycolamide (TODGA) using density functional theory. Adsorption energies are strongly dependent on charge transfer from TODGA to empty valence orbitals of the metal ions. This work might provide a theoretical basis for designing highly effective adsorbent for rare earth elements separation. (author)