Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(III) from Eu(III)
文献类型：期刊论文
| 作者 | Xiao CL(肖成梁); Wu QY(吴群燕) ; Wang CZ(王聪芝); Xiao, CL; Wu, QY; Wang, CZ; Zhao, YL; Chai, ZF; Shi, WQ; Zhao YL(赵宇亮)
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| 刊名 | SCIENCE CHINA-CHEMISTRY
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| 出版日期 | 2014 |
| 卷号 | 57期号:11页码:1439-1448 |
| 关键词 | minor actinide lanthanide phenanthroline separation DFT |
| 英文摘要 | To design novel phenanthroline-derived soft ligands for selectively separating minor actinides from lanthanides, four tetradentate phenanthroline-derived heterocyclic ligands (BTPhen, BPyPhen, BPzPhen, and BBizPhen) were constructed and their complexation behaviors with Am(III) and Eu(III) were systematically investigated by density functional theory (DFT) coupled with relativistic small-core pseudopotential. In all the 1:1-type species, the metal ion is in the center of the cavity and coordinates with two nitrogen atoms (N1 and N1') of the phenanthroline skeleton and the other two nitrogen atoms (N2 and N2') of the auxiliary groups. The bond lengths of Am-N are comparable to or even shorter than those of Eu-N bonds because the ionic radii of Am(III) are larger than those of Eu(III). Additionally, the negative Delta Delta G (Am/Eu) value for the reaction of [M(H2O)(4)(NO3)(3)] + L -> ML(NO3)(3) + 4H(2)O indicates that the complexation reaction of Am(III) is more energetically favorable than that of Eu(III); this can be considered as an important design criterion to screen phenanthroline-derived ligands for MA(III) extraction. According to this criterion, the selectivity of tetradentate phenanthroline-derived ligands for separating Am(III) over Eu(III) follows the order of BTPhen > BBizPhen > BPyPhen > BPzPhen. |
| 学科主题 | Chemistry |
| 收录类别 | SCI |
| WOS记录号 | WOS:000345095600003 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225358]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Xiao CL,Wu QY,Wang CZ,et al. Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(III) from Eu(III)[J]. SCIENCE CHINA-CHEMISTRY,2014,57(11):1439-1448. |
| APA | 肖成梁.,吴群燕.,王聪芝.,Xiao, CL.,Wu, QY.,...&石伟群.(2014).Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(III) from Eu(III).SCIENCE CHINA-CHEMISTRY,57(11),1439-1448. |
| MLA | 肖成梁,et al."Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(III) from Eu(III)".SCIENCE CHINA-CHEMISTRY 57.11(2014):1439-1448. |
入库方式： OAI收割
来源：高能物理研究所
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