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Selective separation of Am(III) from Eu(III) by 2,9-Bis(dialkyl-1,2,4-triazin-3-yl)-1,10-phenanthrolines: a relativistic quantum chemistry study
Xiao CL(肖成梁); Wang CZ(王聪芝); Lan JH(蓝建慧); Xiao, CL; Wang, CZ; Lan, JH; Yuan, LY; Zhao, YL; Chai, ZF; Shi, WQ; Yuan LY(袁立永); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
2014
发表期刊RADIOCHIMICA ACTA
卷号102期号:10页码:875-886
摘要The complexation properties of Am(III) and Eu(III) with a serial of novel N-heterocyclic tetradentate ligands, 2,9-bis(dialkyl-1,2,4-triazin-3-yl)-1,10-phenanthrolines (BTPhens), have been calculated by density functional theory (DFT) coupled with relativistic small-core pseudopotential. It is found that the nitrogen atoms in triazine rings favor metal cations more than those in phenanthroline skeleton. The Am-N bond lengths are comparable to or even shorter than those of Eu-N bonds based on the larger radii of Am(III) than Eu(III). The effect of alkyl substituents on the complex structures is limited but they can adjust the complexation reaction and extraction kinetics. Additionally, the solvent effect can decrease the probability of the complexation reactions greatly and the solvation energies of Am(III) and Eu(III) might be the primary driving force in the complexation selectivity. The complexation reactions for forming ML(NO3)(3) and [ML2 (NO3)](2+) complexes are believed to dominate the selective extraction separation of Am(III) from Eu(III) in nitric acid media, which agrees well with the experimental results. The comparisons of BTPhens with BTBPs in dipoles and electronic structures confirm that the BTPhens exhibit more favourable extraction kinetics and selectivity for minor actinides.
关键词Minor actinide Nitrogen heterocycles BTBP BTPhen Density functional calculations
学科领域Chemistry; Nuclear Science & Technology
DOI10.1515/ract-2014-2246
收录类别SCI
WOS记录号WOS:000343091300002
引用统计
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/311005/225334
专题院士
多学科研究中心
推荐引用方式
GB/T 7714
Xiao CL,Wang CZ,Lan JH,et al. Selective separation of Am(III) from Eu(III) by 2,9-Bis(dialkyl-1,2,4-triazin-3-yl)-1,10-phenanthrolines: a relativistic quantum chemistry study[J]. RADIOCHIMICA ACTA,2014,102(10):875-886.
APA 肖成梁.,王聪芝.,蓝建慧.,Xiao, CL.,Wang, CZ.,...&石伟群.(2014).Selective separation of Am(III) from Eu(III) by 2,9-Bis(dialkyl-1,2,4-triazin-3-yl)-1,10-phenanthrolines: a relativistic quantum chemistry study.RADIOCHIMICA ACTA,102(10),875-886.
MLA 肖成梁,et al."Selective separation of Am(III) from Eu(III) by 2,9-Bis(dialkyl-1,2,4-triazin-3-yl)-1,10-phenanthrolines: a relativistic quantum chemistry study".RADIOCHIMICA ACTA 102.10(2014):875-886.
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