Theoretical studies on the synergistic extraction of am3+ and eu3+ with cmpo-hdehp and cmpo-heh[ehp] systems
文献类型：期刊论文
| 作者 | Huang, Pin-Wen1; Wang, Cong-Zhi2,3; Wu, Qun-Yan2,3; Lan, Jian-Hui2,3; Song, Gang4; Chai, Zhi-Fang2,3,5,6; Shi, Wei-Qun2,3 |
| 刊名 | Dalton transactions
 |
| 出版日期 | 2018-04-21 |
| 卷号 | 47期号:15页码:5474-5482 |
| ISSN号 | 1477-9226 |
| DOI | 10.1039/c8dt00134k |
| 通讯作者 | Shi, wei-qun(shiwq@ihep.ac.cn) |
| 英文摘要 | In recent years, there has been a trend to use synergistic systems of neutral and acidic extractants into a single-solvent formulation to achieve ln(3+)/an(3+) extraction and separation via simplified processing schemes. in this study, geometrical structures, bonding nature, and thermodynamic stabilities of a series of possible extraction complexes of am3+ and eu3+ with two neutral-acid synergistic systems (cmpo-hdehp and cmpo-heh[ehp]) were theoretically studied using scalar-relativistic density functional theory (dft). it is found that hydrogen bonds between neutral and acid ligands may greatly influence the eu3+/am3+ extraction and separation performance of the two synergistic systems. according to natural bond orbital (nbo) and energy decomposition analyses (eda), the phosphoryl oxygen atoms of hdehp or heh[ehp] have higher affinity for eu3+ and am3+ than those of the cmpo ligand. since weak but different extents of covalency exist in eu- and am-complexes, eu3+/am3+ separation via these two systems may be attributed to the different compositions of interactions between the metal ions and ligands. thermodynamic analysis shows that the neutral complexes ml(no3)(2) (m = eu and am; l = [cmpo-dehp](-) and [cmpo-eh[ehp]](-)) appear to be the most probable species in the complexation process. |
| WOS关键词 | SEPARATING TRIVALENT LANTHANIDES ; SOLVENT-EXTRACTION ; TRANSURANIC ELEMENTS ; COMPLEXATION THERMODYNAMICS ; CORRELATION-ENERGY ; COMBINING CMPO ; LIGANDS ; DENSITY ; ACTINIDES ; PSEUDOPOTENTIALS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Inorganic & Nuclear |
| 语种 | 英语 |
| WOS记录号 | WOS:000430328100042 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2177579 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Shi, Wei-Qun |
| 作者单位 | 1.Zhejiang Univ Water Resources & Elect Power, Hangzhou 310018, Zhejiang, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China 4.Guangzhou Univ, Guangdong Prov Key Lab Radionuclides Pollut Contr, Guangzhou 510006, Guangdong, Peoples R China 5.Soochow Univ, Sch Radiol & Interdisciplinary Sci RAD X, Suzhou 215123, Peoples R China 6.Soochow Univ, Collaborat Innovat Ctr Radiat Med Jiangsu Higher, Suzhou 215123, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, Pin-Wen,Wang, Cong-Zhi,Wu, Qun-Yan,et al. Theoretical studies on the synergistic extraction of am3+ and eu3+ with cmpo-hdehp and cmpo-heh[ehp] systems[J]. Dalton transactions,2018,47(15):5474-5482. |
| APA | Huang, Pin-Wen.,Wang, Cong-Zhi.,Wu, Qun-Yan.,Lan, Jian-Hui.,Song, Gang.,...&Shi, Wei-Qun.(2018).Theoretical studies on the synergistic extraction of am3+ and eu3+ with cmpo-hdehp and cmpo-heh[ehp] systems.Dalton transactions,47(15),5474-5482. |
| MLA | Huang, Pin-Wen,et al."Theoretical studies on the synergistic extraction of am3+ and eu3+ with cmpo-hdehp and cmpo-heh[ehp] systems".Dalton transactions 47.15(2018):5474-5482. |
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来源：高能物理研究所
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