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Design criteria for tetradentate phenanthroline-derived heterocyclic ligands to separate Am(III) from Eu(III)
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); Chai ZF(柴之芳); Shi WQ(石伟群)
刊名SCIENCE CHINA-CHEMISTRY
2014
卷号57期号:11页码:1439-1448
关键词minor actinide lanthanide phenanthroline separation DFT
学科分类Chemistry
DOI10.1007/s11426-014-5215-7
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.
收录类别SCI
WOS记录号WOS:000345095600003
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/225358
专题院士_期刊论文
中国科学院高能物理研究所_多学科研究中心
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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.
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