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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)
2013
发表期刊INORGANIC CHEMISTRY
卷号52期号:19页码:10904-10911
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.
学科领域Chemistry
DOI10.1021/ic400895d
收录类别SCI
WOS记录号WOS:000326319800031
引用统计
被引频次:32[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224325
专题院士
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.
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