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Extraction complexes of Pu(IV) with carbamoylmethylphosphine oxide ligands: A relativistic density functional study
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;; Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群)
2014
发表期刊RADIOCHIMICA ACTA
卷号102期号:1-2页码:77-86
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).
关键词Plutonium(IV) Solvent extraction CMPO Ph-2 CMPO Relativistic quantum chemistry
学科领域Chemistry; Nuclear Science & Technology
DOI10.1515/ract-2014-2094
收录类别SCI
WOS记录号WOS:000331141200008
引用统计
被引频次:5[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/311005/225328
专题院士
多学科研究中心
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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.
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