Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton
文献类型：期刊论文
| 作者 | Wang, Cui; Wu, Qun-Yan; Wang, Cong-Zhi; Lan, Jian-Hui; Nie, Chang-Ming; Chai, Zhi-Fang; Shi, Wei-Qun |
| 刊名 | DALTON TRANSACTIONS
 |
| 出版日期 | 2020 |
| 卷号 | 49期号:13页码:4093-4099 |
| 关键词 | SEGMENTED CONTRACTION SCHEME DENSITY-FUNCTIONAL THEORY MINOR ACTINIDES AM(III)/EU(III) SELECTIVITY EXTRACTION SEPARATION WAVE-FUNCTION F-ELEMENTS COMPLEXATION ENERGY DESIGN |
| DOI | 10.1039/d0dt00218f |
| 英文摘要 | 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 corresponding ester based ligands. According to the thermodynamic results, ligands N,N '-diethyl-N,N '-ditolyl-2,9-diamide-1,10-phenanthroline (L-2) and N,N '-(1,10-phenanthroline-2,9-diyl)bis(N-ethyl-P-methyl-N-(p-tolyl)phosphinic amide) (L-4) appear to have the strongest complexing ability, which is supported by the result of electrostatic potential (ESP) and the M-O-L bond orders. Moreover, ligand L-2 has excellent selectivity for Am(iii)/Eu(iii) among the four ligands. Additionally, the bonding properties between the metal ions and the ligands reveal that the Am(iii)/Eu(iii) selectivity stems from the Am-N bonds with more covalent character, which is supported by the analysis of the hardness of the ligands and the bond orders. This work provides useful information for understanding the Am(iii)/Eu(iii) selectivity of phenanthroline derived ligands bearing ester and amide groups. |
| 学科主题 | Chemistry |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/19806]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 作者单位 | 1.Nie, CM (corresponding author), Univ South China, Sch Chem & Chem Engn, Hengyang 421001, Peoples R China. 2.Wu, QY 3.Shi, WQ (corresponding author), Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Wang, Cui,Wu, Qun-Yan,Wang, Cong-Zhi,et al. Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton[J]. DALTON TRANSACTIONS,2020,49(13):4093-4099. |
| APA | Wang, Cui.,Wu, Qun-Yan.,Wang, Cong-Zhi.,Lan, Jian-Hui.,Nie, Chang-Ming.,...&Shi, Wei-Qun.(2020).Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton.DALTON TRANSACTIONS,49(13),4093-4099. |
| MLA | Wang, Cui,et al."Theoretical insights into selective separation of trivalent actinide and lanthanide by ester and amide ligands based on phenanthroline skeleton".DALTON TRANSACTIONS 49.13(2020):4093-4099. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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