Theoretical insights into the separation of Am(III)/Eu(III): designing ligands based on a preorganization strategy
文献类型：期刊论文
| 作者 | Lei, XP; Wu, QY ; Wang, CZ; Lan, JH; Chai, ZF; Nie, CM; Shi, WQ
|
| 刊名 | DALTON TRANSACTIONS
 |
| 出版日期 | 2022 |
| 卷号 | 51期号:43页码:16659-16667 |
| ISSN号 | 1477-9226 |
| DOI | 10.1039/d2dt02474h |
| 文献子类 | Article |
| 英文摘要 | Separation of trivalent actinide (An(III)) and lanthanide (Ln(III)) is a worldwide challenge of nuclear waste treatment. Designing ligands with efficient An(III)/Ln(III) separation performance is still one of the key issues for the disposal of accumulated radioactive waste and the recovery of minor actinides. Recently, N-heterocyclic ligands modified with amide groups have shown excellent An(III)/Ln(III) separation performance. The preorganized structure of the ligands has a great impact on the An(III)/Ln(III) separation performance. We theoretically investigated the extraction behaviors of Am(III) and Eu(III) using phenanthroline (L-1 and L-2) and bipyridine (L-3 and L-4) based ligands with a completely or partially preorganized structure. The properties of these ligands and their coordination structures, bonding nature and thermodynamic behaviors with the Am(III) and Eu(III) complexes have been systematically studied in a theoretical fashion. The analyses of the bonding nature suggest that the Am-N bonds possess more covalence than the Eu-N bonds. The thermodynamic results indicate that L-2 with a completely preorganized structure has the strongest extraction ability and the best Am(III)/Eu(III) selectivity, while L-3 with the most flexible skeleton appears to have the weakest extraction ability and the lowest Am(III)/Eu(III) selectivity. And L-1 and L-4 have similar performances with regard to Am(III)/Eu(III) selectivity. The results suggest that a certain degree of preorganization of the ligand structure can enhance the extraction ability and Am(III)/Eu(III) selectivity. This work provides valuable information for designing efficient ligands for An(III)/Ln(III) separation by the preorganization strategy. |
| 电子版国际标准刊号 | 1477-9234 |
| 语种 | 英语 |
| WOS记录号 | WOS:000871596500001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/299431]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Lei, XP,Wu, QY,Wang, CZ,et al. Theoretical insights into the separation of Am(III)/Eu(III): designing ligands based on a preorganization strategy[J]. DALTON TRANSACTIONS,2022,51(43):16659-16667. |
| APA | Lei, XP.,Wu, QY.,Wang, CZ.,Lan, JH.,Chai, ZF.,...&Shi, WQ.(2022).Theoretical insights into the separation of Am(III)/Eu(III): designing ligands based on a preorganization strategy.DALTON TRANSACTIONS,51(43),16659-16667. |
| MLA | Lei, XP,et al."Theoretical insights into the separation of Am(III)/Eu(III): designing ligands based on a preorganization strategy".DALTON TRANSACTIONS 51.43(2022):16659-16667. |
入库方式： OAI收割
来源：高能物理研究所
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