Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands

doi:10.1515/ract-2019-3197

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2020专题

	Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands
	Huang, Pin-Wen; Wang, Cong-Zhi; Wu, Qun-Yan; Lan, Jian-Hui; Chai, Zhi-Fang; Shi, Wei-Qun
刊名	RADIOCHIMICA ACTA
	2020
卷号	108 期号:7 页码:517-526
关键词	N,N,N',N'-TETRAOCTYL DIGLYCOLAMIDE TRIVALENT ACTINIDES SOLVENT-EXTRACTION SEPARATION COMPLEXATION DENSITY LANTHANIDES ENERGY BONDS APPROXIMATION
DOI	10.1515/ract-2019-3197
英文摘要	We theoretically investigated the selective back-extraction towards Am(III) over Eu(III) and Cm(III) with two water-soluble 2,9-bis-triazolyl-1,10-phenanthroline derivatives BTrzPhen1 (with two ethanol side chains) and BTrz-Phen2 (with two 1,2-butanediol side chains) by density functional theory (DFT). The molecular geometries and formation reactions of the metal-ligand complexes were modeled by using M(BTrzPhen)(NO3)(3) and [M(BTrzPhen)(2) (NO3)](2+). Am(III) selectivity over Eu(III) and Cm(III) with BTrzPhen2 was successfully reproduced by back-extraction reaction free energy analysis. Moreover, bonding properties between the metal cations and coordinated ligands (model complexes) were studied in terms of Mayer bond order and quantum theory of atoms in molecule (QTAIM). The difference in covalency between An-N and Eu-N bonds were found to be the key factors for Am(III)/Eu(III) separation, while the Am(III) selectivity over Cm(III) of BTrzPhen2 might be attributed to the competition of donor atoms for cation binding preference toward Am(III) and Cm(III).
学科主题	Chemistry ; Nuclear Science & Technology
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20677]
专题	2020专题
作者单位	Shi, WQ (corresponding author), Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.
推荐引用方式 GB/T 7714	Huang, Pin-Wen,Wang, Cong-Zhi,Wu, Qun-Yan,et al. Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands[J]. RADIOCHIMICA ACTA,2020,108(7):517-526.
APA	Huang, Pin-Wen,Wang, Cong-Zhi,Wu, Qun-Yan,Lan, Jian-Hui,Chai, Zhi-Fang,&Shi, Wei-Qun.(2020).Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands.RADIOCHIMICA ACTA,108(7),517-526.
MLA	Huang, Pin-Wen,et al."Quantum chemical studies of selective back-extraction of Am(III) from Eu(III) and Cm(III) with two hydrophilic 1,10-phenanthroline-2,9-bis-triazolyl ligands".RADIOCHIMICA ACTA 108.7(2020):517-526.