IHEP OpenIR  > 院士
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); Shi WQ(石伟群)
2013
Source PublicationINORGANIC CHEMISTRY
ISSN0020-1669
EISSN1520-510X
Volume52Issue:1Pages:196-203
AbstractThe 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.
Subject AreaChemistry
DOI10.1021/ic301592f
Indexed BySCI
Language英语
WOS IDWOS:000313220500023
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/223889
Collection院士
多学科研究中心
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
2131.pdf(1358KB)期刊论文作者接受稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[王聪芝]'s Articles
[蓝建慧]'s Articles
[赵宇亮]'s Articles
Baidu academic
Similar articles in Baidu academic
[王聪芝]'s Articles
[蓝建慧]'s Articles
[赵宇亮]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[王聪芝]'s Articles
[蓝建慧]'s Articles
[赵宇亮]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.