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Quantum Chemistry Study of Uranium(VI), Neptunium(V), and Plutonium(IV,VI) Complexes with Preorganized Tetradentate Phenanthrolineamide Ligands
Xiao CL(肖成梁); Wu QY(吴群燕); Wang CZ(王聪芝); Xiao, CL; Wu, QY; Wang, CZ; Zhao, YL; Chai, ZF; Shi, WQ; Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
2014
发表期刊INORGANIC CHEMISTRY
卷号53期号:20页码:10846-10853
摘要The preorganized tetradentate 2,9-diamido-1,10-phenanthroline ligand with hardsoft donors combined in the same molecule has been found to possess high selectivity toward actinides in an acidic aqueous solution. In this work, density functional theory (DFT) coupled with the quasi-relativistic small-core pseudopotential method was used to investigate the structures, bonding nature, and thermodynamic behavior of uranium(VI), neptunium(V), and plutonium(IV,VI) with phenanthrolineamides. Theoretical optimization shows that Et-Tol-DAPhen and Et-Et-DAPhen ligands are both coordinated with actinides in a tetradentate chelating mode through two N donors of the phenanthroline moiety and two O donors of the amide moieties. It is found that [AnO(2)L(NO3)](n+) (An = U-VI, Np-V, Pu-VI; n = 0, 1) and PuL(NO3)(4) are the main 1:1 complexes. With respect to 1:2 complexes, the reaction [Pu(H2O)(9)](4+) (aq) + 2L(org) + 2NO(3)(-) (aq) -> [PuL2(NO3)(2)](2+) (org) + 9H(2)O(aq) might be another probable extraction mechanism for Pu-IV. From the viewpoint of energy, the phenanthrolineamides extract actinides in the order of Pu-IV > U-VI > Pu-VI > Np-V, which agrees well with the experimental results. Additionally, all of the thermodynamic reactions are more energetically favorable for the Et-Tol-DAPhen ligand than the Et-Et-DAPhen ligand, indicating that substitution of one ethyl group with one tolyl group can enhance the complexation abilities toward actinide cations (anomalous aryl strengthening).
学科领域Chemistry
DOI10.1021/ic500816z
收录类别SCI
WOS记录号WOS:000343527700012
引用统计
被引频次:20[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/311005/225037
专题院士
多学科研究中心
推荐引用方式
GB/T 7714
Xiao CL,Wu QY,Wang CZ,et al. Quantum Chemistry Study of Uranium(VI), Neptunium(V), and Plutonium(IV,VI) Complexes with Preorganized Tetradentate Phenanthrolineamide Ligands[J]. INORGANIC CHEMISTRY,2014,53(20):10846-10853.
APA 肖成梁.,吴群燕.,王聪芝.,Xiao, CL.,Wu, QY.,...&石伟群.(2014).Quantum Chemistry Study of Uranium(VI), Neptunium(V), and Plutonium(IV,VI) Complexes with Preorganized Tetradentate Phenanthrolineamide Ligands.INORGANIC CHEMISTRY,53(20),10846-10853.
MLA 肖成梁,et al."Quantum Chemistry Study of Uranium(VI), Neptunium(V), and Plutonium(IV,VI) Complexes with Preorganized Tetradentate Phenanthrolineamide Ligands".INORGANIC CHEMISTRY 53.20(2014):10846-10853.
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