Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA

	Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA
	Wu H(吴晗); Wu QY(吴群燕); Wang CZ(王聪芝); Lan JH(蓝建慧); Chai ZF(柴之芳); Shi WQ(石伟群); Wu, H; Wu, QY; Wang, CZ; Lan, JH
刊名	DALTON TRANSACTIONS
	2015
卷号	44 期号:38 页码:16737-16745
通讯作者	石伟群
英文摘要	Due to the similar chemical properties of actinides An(III) and lanthanides Ln(III), their separation in spent nuclear fuel reprocessing is extremely challenging. A 1,10-phenanthroline dipicolinamide-based ligand (PhenBHPPA) has been identified to possess a selectivity for Am(III) over Eu(III) and could potentially be used for group actinide extraction. In this study, quasi-relativistic density functional theoretical calculations have been used to disclose the interaction mechanisms of Am(III) and Eu(III) complexes with PhenBHPPA. The electronic structures, bonding nature, QTAIM (Quantum Theory of Atoms in Molecules) analyses and thermodynamic behaviors of the Am(III) and Eu(III) complexes with PhenBHPPA have been explored in detail. According to the Wiberg bond indices (WBIs) and QTAIM analyses, interactions between the ligand and metal cations (Am(III) and Eu(III)) exhibit a weakly covalent character. Thermodynamic analyses show that the charged complexes [ML(NO3)(2)](+) appear to be the most stable species in the complexation processes. Moreover, it is more energetically favorable for PhenBHPPA to bind to Am(III) compared to Eu(III). Our study could render new insights into understanding the selectivity of the ligand towards minor actinides and the separation of An(III) from Ln(III) via liquid-liquid extraction.
学科主题	Chemistry
类目[WOS]	Chemistry, Inorganic & Nuclear
收录类别	SCI ; EI ; CA ; MEDLINE
WOS记录号	WOS:000361671000013
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/228719]
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	Wu H,Wu QY,Wang CZ,et al. Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA[J]. DALTON TRANSACTIONS,2015,44(38):16737-16745.
APA	吴晗.,吴群燕.,王聪芝.,蓝建慧.,柴之芳.,...&Shi, WQ.(2015).Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA.DALTON TRANSACTIONS,44(38),16737-16745.
MLA	吴晗,et al."Theoretical insights into the separation of Am(III) over Eu(III) with PhenBHPPA".DALTON TRANSACTIONS 44.38(2015):16737-16745.