Theoretical insights into chiral PMAADs coordinated with Am(III)/Eu(III) and separation selectivity enhanced by chiral-at Am(III)/Eu(III) complexes

To reduce the damage of minor actinides to the environment, the separation selectivity of new chiral extractant (E)-5-(((1H-prrazol-3-yl) methtlene)amino)acridine-1,4-dione (PMAAD) to Am(III)/Eu(III) was investigated by all-electron DKH2-DFT calculations. The results indicated that the position of nitrate ions in complex plays a important role in affecting PMAAD to form three types complexes with Am(III)/Eu(III) and the ligands's structures in complexes. The selectivity coefficient of PMAADs to Am(III) was increased by 11.7% at least when types 1 as chiral-at-Am(III)/Eu(III) complexes generated by two different chiral PMAADs. The preorganization level of ligands was quantitatively determined. (author)