Density functional theory studies of UO22+ and NpO2+ complexes with carbamoylmethylphosphine oxide ligands

Cong Zhi Wang, Jian Hui Lan, Yu Liang Zhao, Zhi Fang Chai, Yue Zhou Wei, Wei Qun Shi

Research output: Contribution to journalArticle

62 Scopus citations


The UO2 2+ and NpO2 + extraction complexes with n-octyl(phenyl)-N,N-diisobutylmethylcarbamoyl phosphine oxide (CMPO) and diphenyl-N,N-diisobutylcarbamoyl phosphine oxide (Ph2CMPO) have been investigated by density functional theory (DFT) in conjunction with relativistic small-core pseudopotentials. For these extraction complexes, especially the complexes of 2:1 (ligand/metal) stoichiometry, UO 2 2+ and NpO2 + predominantly coordinate with the phosphoric oxygen atoms. The CMPO and Ph2CMPO ligands have higher selectivity for UO2 2+ over NpO 2 +, and for all of the extraction complexes, the metal-ligand interactions are mainly ionic. In most cases, the complexes with CMPO and Ph2CMPO ligands have comparable metal-ligand binding energies, that is, the substitution of a phenyl ring for the n-octyl group at the phosphoryl group of CMPO has no obvious influence on the extraction of UO2 2+ and NpO2 +. Moreover, hydration energies might play an important role in the extractability of CMPO and Ph 2CMPO for these actinyl ions.

Original languageEnglish (US)
Pages (from-to)196-203
Number of pages8
JournalInorganic Chemistry
Issue number1
StatePublished - Jan 7 2013

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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