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 diffrent chiral PMAADs. The preorganization level of ligands was quantitatively determined. [GRAPHICS] .

Automated summary

In this study, the separation selectivity of a new chiral extractant towards minor actinides was investigated using all-electron DKH2-DFT calculations. The results showed that the structures of ligands and the position of nitrate ions in the complexes played crucial roles in affecting the separation efficiency. Additionally, the preorganization level of ligands was quantitatively determined, providing further insights into the selectivity of the extractant towards minor actinides.