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

	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
刊名	RADIOCHIMICA ACTA
	2014
卷号	102 期号:10 页码:875-886
关键词	Minor actinide Nitrogen heterocycles BTBP BTPhen Density functional calculations
英文摘要	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.
学科主题	Chemistry; Nuclear Science & Technology
收录类别	SCI
WOS记录号	WOS:000343091300002
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/225334]
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,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.