IHEP OpenIR  > 院士  > 期刊论文
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)
刊名INORGANIC CHEMISTRY
2013
卷号52期号:1页码:196-203
学科分类Chemistry
DOI10.1021/ic301592f
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.
收录类别SCI
WOS记录号WOS:000313220500023
引用统计
被引频次:38[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/311005/223889
专题院士_期刊论文
中国科学院高能物理研究所_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.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
2131.pdf(1358KB)期刊论文作者接受稿开放获取CC BY-NC-SA浏览 请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[王聪芝]的文章
[蓝建慧]的文章
[赵宇亮]的文章
百度学术
百度学术中相似的文章
[王聪芝]的文章
[蓝建慧]的文章
[赵宇亮]的文章
必应学术
必应学术中相似的文章
[王聪芝]的文章
[蓝建慧]的文章
[赵宇亮]的文章
相关权益政策
暂无数据
收藏/分享
文件名: 2131.pdf
格式: Adobe PDF
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。