Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands
文献类型：期刊论文
| 作者 | Huang, Pin-Wen; Wang, Cong-Zhi; Wu, Qun-Yan; Lan, Jian-Hui; Chai, Zhi-Fang; Shi, Wei-Qun |
| 刊名 | RADIOCHIMICA ACTA
 |
| 出版日期 | 2020 |
| 卷号 | 108期号:7页码:517-526 |
| 关键词 | N,N,N',N'-TETRAOCTYL DIGLYCOLAMIDE TRIVALENT ACTINIDES SOLVENT-EXTRACTION SEPARATION COMPLEXATION DENSITY LANTHANIDES ENERGY BONDS APPROXIMATION |
| DOI | 10.1515/ract-2019-3197 |
| 英文摘要 | We theoretically investigated the selective back-extraction towards Am(III) over Eu(III) and Cm(III) with two water-soluble 2,9-bis-triazolyl-1,10-phenanthroline derivatives BTrzPhen1 (with two ethanol side chains) and BTrz-Phen2 (with two 1,2-butanediol side chains) by density functional theory (DFT). The molecular geometries and formation reactions of the metal-ligand complexes were modeled by using M(BTrzPhen)(NO3)(3) and [M(BTrzPhen)(2) (NO3)](2+). Am(III) selectivity over Eu(III) and Cm(III) with BTrzPhen2 was successfully reproduced by back-extraction reaction free energy analysis. Moreover, bonding properties between the metal cations and coordinated ligands (model complexes) were studied in terms of Mayer bond order and quantum theory of atoms in molecule (QTAIM). The difference in covalency between An-N and Eu-N bonds were found to be the key factors for Am(III)/Eu(III) separation, while the Am(III) selectivity over Cm(III) of BTrzPhen2 might be attributed to the competition of donor atoms for cation binding preference toward Am(III) and Cm(III). |
| 学科主题 | Chemistry ; Nuclear Science & Technology |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/20677]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 作者单位 | 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 | Huang, Pin-Wen,Wang, Cong-Zhi,Wu, Qun-Yan,et al. Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands[J]. RADIOCHIMICA ACTA,2020,108(7):517-526. |
| APA | Huang, Pin-Wen,Wang, Cong-Zhi,Wu, Qun-Yan,Lan, Jian-Hui,Chai, Zhi-Fang,&Shi, Wei-Qun.(2020).Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands.RADIOCHIMICA ACTA,108(7),517-526. |
| MLA | Huang, Pin-Wen,et al."Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands".RADIOCHIMICA ACTA 108.7(2020):517-526. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。