期刊论文

Shi, Wei-Qun

英文

INORGANIC CHEMISTRY

0020-1669

2019

58

15

10047-10056

10.1021/acs.inorgchem.9b01200

This work was supported by the National Natural Science Foundation of China (Grant Nos. 11875058, U1867205, and 11675103), 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.

本校为其他机构

Separation of trivalent actinides An(III) from lanthanides Ln(III) is a worldwide challenge owing to their very similar chemical behaviors. It is highly desirable to understand the nature of selectivity for the An(III)/Ln(III) separation with various ligands through theoretical calculations because of their radiotoxicity and experimental difficulties. In this work, we have investigated three dithioamide-based ligands and their extraction behaviors with Am(III) and Eu(III) ions using the scalar-relativistic density functional theory. The results...