期刊论文

Nie, Chang-Ming;Wu, Qun-Yan;Shi, Wei-Qun

英文

DALTON TRANSACTIONS

1477-9226

2020

49

13

4093-4099

10.1039/d0dt00218f

This work was supported by the National Natural Science Foundation of China (Grant No. 11875058, U1867205, 11675103), the National Science Fund for Distinguished Young Scholars (21925603), the Major Program of National Natural Science Foundation of China (21790373), and the Science Challenge Project (TZ2016004). The results described in this work were obtained on the ScGrid of Supercomputing Center, Computer Network Information Center of Chinese Academy of Sciences.

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Phenanthroline based ligands have shown potential performance for partitioning trivalent actinides from lanthanides. In this work, we have explored four ester and amide ligands based on the phenanthroline skeleton and elucidated the separation mechanism between Am(iii) and Eu(iii) ions. The molecular geometries and extraction reactions of the metal-ligand complexes were modeled by using scalar-relativistic density functional theory. The results show that the amide based ligands have stronger coordination ability with the metal ions than the cor...