Complexation Behavior of Eu(III) and Am(III) with CMPO and Ph2CMPO Ligands: Insights from Density Functional Theory

	Complexation Behavior of Eu(III) and Am(III) with CMPO and Ph2CMPO Ligands: Insights from Density Functional Theory
	Wang CZ(王聪芝); Shi WQ(石伟群); 蓝建慧Wang, CZ; Shi, WQ; Lan, JH; Zhao, YL; Wei, YZ; Chai, ZF; Zhao YL(赵宇亮); Chai ZF(柴之芳)
刊名	INORGANIC CHEMISTRY
	2013
卷号	52 期号:19 页码:10904-10911
英文摘要	A series of extraction complexes of Eu(III) and Am(III) with CMPO (n-octyl(phenyl)-N,N-diisobutyl-methylcarbamoyl phosphine oxide) and its derivative Ph2CMPO (diphenyl-N,N-diisobutyl carbamoyl phosphine oxide) have been studied using density functional theory (DFT). It has been found that for the neutral complexes of 2:1 and 3:1 (ligand/metal) stoichiometry, CMPO and Ph2CMPO predominantly coordinate with metal cations through the phosphoric oxygen atoms. Eu(III) and Am (III) prefer to form the neutral 2:1 and 3:1 type complexes in nitrate-rich acid solutions, and in the extraction process the reactions of [M(NO3)(H2O)(7)](2+) + 2NO(3)(-) + nL -> MLn(NO3)(3) + 7H(2)O (M = Eu, Am; n = 2, 3) are the dominant complexation reactions. In addition, CMPO and Ph2CMPO show similar extractability properties. Taking into account the solvation effects, the metal-ligand binding energies are obviously decreased, i.e., the presence of solvent may have an significant effect on the extraction behavior of Eu(III) and Am(III) with CMPOs. Moreover, these CMPOs reagents have comparable extractability for Eu(III) and Am(111), confirming that these extractants have little lanthanide/actinide selectivity in acidic media.
学科主题	Chemistry
收录类别	SCI
WOS记录号	WOS:000326319800031
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/224325]
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	Wang CZ,Shi WQ,蓝建慧Wang, CZ,et al. Complexation Behavior of Eu(III) and Am(III) with CMPO and Ph2CMPO Ligands: Insights from Density Functional Theory[J]. INORGANIC CHEMISTRY,2013,52(19):10904-10911.
APA	王聪芝.,石伟群.,蓝建慧Wang, CZ.,Shi, WQ.,Lan, JH.,...&柴之芳.(2013).Complexation Behavior of Eu(III) and Am(III) with CMPO and Ph2CMPO Ligands: Insights from Density Functional Theory.INORGANIC CHEMISTRY,52(19),10904-10911.
MLA	王聪芝,et al."Complexation Behavior of Eu(III) and Am(III) with CMPO and Ph2CMPO Ligands: Insights from Density Functional Theory".INORGANIC CHEMISTRY 52.19(2013):10904-10911.