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Europium, uranyl, and thorium-phenanthroline amide complexes in acetonitrile solution: an ESI-MS and DFT combined investigation
Xiao CL(肖成梁); Wang CZ(王聪芝); Mei L(梅雷); Zhang XR(张昕蕊); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群); Xiao, CL; Wang, CZ; Mei, L; Zhang, XR; Wall, N; Zhao, YL; Chai, ZF; Shi, WQ
2015
发表期刊DALTON TRANSACTIONS
卷号44期号:32页码:14376-14387
通讯作者石伟群
摘要The tetradentate N,N'-diethyl-N,N'-ditolyl-2,9-diamide-1,10-phenanthroline (Et-Tol-DAPhen) ligand with hard-soft donor atoms has been demonstrated to be promising for the group separation of actinides from highly acidic nuclear wastes. To identify the formed complexes of this ligand with actinides and lanthanides, electrospray ionization mass spectrometry (ESI-MS) combined with density functional theory (DFT) calculations was used to probe the possible complexation processes. The 1 : 2 Eu-L species ([EuL2(NO3)](2+)) can be observed in ESI-MS at low metal-to-ligand ([M]/[L]) ratios, whereas the 1 : 1 Eu-L species ([EuL(NO3)(2)](+)) can be observed when the [M]/[L] ratio is higher than 1.0. However, ([UO2L(NO3)](+)) is the only detected species for the uranyl complexes. The [ThL2(NO3)(2)](2+) species can be observed at low [M]/[L] ratios; the 1 : 2 species ([ThL2(NO3)](3+)) and a new 1 : 1 species ([ThL(NO3)(3)](+)) can be detected at high [M]/[L] ratios. Collision-induced dissociation (CID) results showed that Et-Tol-DAPhen ligands can coordinate strongly with metal ions, and the coordination moieties remain intact under CID conditions. Natural bond orbital (NBO), molecular electrostatic potential (MEP), electron localization function (ELF), atoms in molecules (AIM) and molecular orbital (MO) analyses indicated that the metal-ligand bonds of the actinide complexes exhibited more covalent character than those of the lanthanide complexes. In addition, according to thermodynamic analysis, the stable cationic M-L complexes in acetonitrile are found to be in good agreement with the ESI-MS results.
文章类型Article
学科领域Chemistry
DOI10.1039/c5dt01766a
收录类别SCI ; EI
WOS类目Chemistry, Inorganic & Nuclear
WOS记录号WOS:000359088200026
引用统计
被引频次:21[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/311005/228692
专题院士
多学科研究中心
中国科学院高能物理研究所_中国散裂中子源
推荐引用方式
GB/T 7714
Xiao CL,Wang CZ,Mei L,et al. Europium, uranyl, and thorium-phenanthroline amide complexes in acetonitrile solution: an ESI-MS and DFT combined investigation[J]. DALTON TRANSACTIONS,2015,44(32):14376-14387.
APA 肖成梁.,王聪芝.,梅雷.,张昕蕊.,赵宇亮.,...&Shi, WQ.(2015).Europium, uranyl, and thorium-phenanthroline amide complexes in acetonitrile solution: an ESI-MS and DFT combined investigation.DALTON TRANSACTIONS,44(32),14376-14387.
MLA 肖成梁,et al."Europium, uranyl, and thorium-phenanthroline amide complexes in acetonitrile solution: an ESI-MS and DFT combined investigation".DALTON TRANSACTIONS 44.32(2015):14376-14387.
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