Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study
文献类型：期刊论文
| 作者 | Wang CZ(王聪芝) ; Lan JH(蓝建慧); Feng YX(冯一潇); Wang, CZ; Lan, JH; Feng, YX; Wei, YZ; Zhao, YL; Chai, ZF; Shi, WQ;
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| 刊名 | RADIOCHIMICA ACTA
 |
| 出版日期 | 2014 |
| 卷号 | 102期号:1-2页码:77-86 |
| 关键词 | Plutonium(IV) Solvent extraction CMPO Ph-2 CMPO Relativistic quantum chemistry |
| 英文摘要 | The extraction complexes of Pu(IV) with n-octyl(phenyl)-N, N-diisobutyl-methylcarbamoyl phosphine oxide (CMPO) and diphenyl-N, N-diisobutyl carbamoyl phosphine oxide (Ph2CMPO) have been studied by using density functional theory (DFT) combined with relativistic small-core pseudopotentials. For most complexes, the CMPO and Ph2CMPO molecules are coordinated as bidentate chelating ligands through the carbonyl oxygen and phosphoric oxygen atoms. The metal-ligand bonding is mainly ionic for all of these complexes. The neutral PuL(NO3)(4) and PuL2 (NO3)(4) complexes are predicted to be the most thermodynamically stable molecules according to the metal-ligand complexation reactions. In addition, hydration energies may also play a significant role in the extractability of CMPO and Ph2CMPO for the plutonium cations. In most cases, the complexes with CMPO possess qualitatively similar geometries and electron structures to those with Ph2CMPO, and they also have comparable metal-ligand binding energies. Thus, replacement of alkyl groups by phenyl groups at the phosphorus atom of CMPO seems to have no obvious influence on the extraction of Pu(IV). |
| 学科主题 | Chemistry; Nuclear Science & Technology |
| 收录类别 | SCI |
| WOS记录号 | WOS:000331141200008 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/225328]  |
| 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,Lan JH,Feng YX,et al. Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study[J]. RADIOCHIMICA ACTA,2014,102(1-2):77-86. |
| APA | 王聪芝.,蓝建慧.,冯一潇.,Wang, CZ.,Lan, JH.,...&石伟群.(2014).Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study.RADIOCHIMICA ACTA,102(1-2),77-86. |
| MLA | 王聪芝,et al."Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study".RADIOCHIMICA ACTA 102.1-2(2014):77-86. |
入库方式： OAI收割
来源：高能物理研究所
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