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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
Source PublicationRADIOCHIMICA ACTA
ISSN0033-8230
Volume102Issue:10Pages:875-886
AbstractThe 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.
KeywordMinor actinide Nitrogen heterocycles BTBP BTPhen Density functional calculations
Subject AreaChemistry; Nuclear Science & Technology
DOI10.1515/ract-2014-2246
Indexed BySCI
Language英语
WOS IDWOS:000343091300002
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/225334
Collection院士
多学科研究中心
Recommended Citation
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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