Density Functional Theory Studies of UO22+ and NpO2+ Complexes with Carbamoylmethylphosphine Oxide Ligands

	Density Functional Theory Studies of UO22+ and NpO2+ Complexes with Carbamoylmethylphosphine Oxide Ligands
	Wang CZ(王聪芝); Lan JH(蓝建慧); Zhao YL(赵宇亮); Wang, CZ; Lan, JH; Zhao, YL; Chai, ZF; Wei, YZ; Shi, WQ;; Chai ZF(柴之芳)
刊名	INORGANIC CHEMISTRY
	2013
卷号	52 期号:1 页码:196-203
英文摘要	The UO22+ 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, UO22+ and NpO2+ predominantly coordinate with the phosphoric oxygen atoms. The CMPO and Ph2CMPO ligands have higher selectivity for UO22+ over NpO2+, 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 UO22+ and NpO2+. Moreover, hydration energies might play an important role in the extractability of CMPO and Ph2CMPO for these actinyl ions.
学科主题	Chemistry
收录类别	SCI
WOS记录号	WOS:000313220500023
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/223889]
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,Zhao YL,et al. Density Functional Theory Studies of UO22+ and NpO2+ Complexes with Carbamoylmethylphosphine Oxide Ligands[J]. INORGANIC CHEMISTRY,2013,52(1):196-203.
APA	王聪芝.,蓝建慧.,赵宇亮.,Wang, CZ.,Lan, JH.,...&石伟群.(2013).Density Functional Theory Studies of UO22+ and NpO2+ Complexes with Carbamoylmethylphosphine Oxide Ligands.INORGANIC CHEMISTRY,52(1),196-203.
MLA	王聪芝,et al."Density Functional Theory Studies of UO22+ and NpO2+ Complexes with Carbamoylmethylphosphine Oxide Ligands".INORGANIC CHEMISTRY 52.1(2013):196-203.