Qsar of distribution coefficients for pu (no3)062-complexes using molecularmechanics

摘要

Computer-aided modeling has been very successful in the design of chelatingligands for the formation of selective metal complexes. We report herein preliminary efforts to extend the principles developed for ion-specific chelating ligands to the weaker, more diffuse electrostatic interactions between complex anions and dicationic sites of anion-exchange resins. Calculated electrostatic affinity between plutonium (IV) hexanitrato dianions and analogue of dicationic anion-exchange sites correlate well with empirically-determined distribution coefficients. This Quantitative Structure Activity Relationship (QSAR) is useful in the determination of the overall trend within a select series of bifunctional resins and which structural modifications are most likely to be advantageous. Ultimately, we hope to refine this methodology to allow the a priori determination of ion-exchange behavior for abroad class of materials.