IHEP OpenIR  > 院士  > 期刊论文
A computational study on the complexation of Np(v) with N,N,N',N '-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs
Ceng JH(曾景晖); Yang X(杨霞); Zeng, JH; Yang, X; Liao, JL; Liu, N; Yang, YY; Chai, ZF; Wang, DQ;; Chai ZF(柴之芳); Wang DQ(王东琪)
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2014
卷号16期号:31页码:16536-16546
学科分类Chemistry; Physics
DOI10.1039/c4cp01381f
英文摘要Density functional theory has been used to study the geometries and relative stabilities of the complexes of NpO2+ with the title compounds (L), including TMOGA, deprotonated N,N'-dimethyl-3-oxa-glutaramic acid (DMOGA) and their deprotonated oxydiacetic analog (ODA). Our calculations suggest that the complexes where the ligands appear as tridentate chelators are more stable than as bidentate ones, and the substitution of the amide group by carboxylate favors the formation of the complexes. Thermodynamically the 1:2 complex (Np-L-2) is more favorable than the 1:1 complex (Np-L) in the cases of TMOGA and DMOGA, but not for the ODA anion. Taking into account the solvation effect of water, the 1:2 complex is more favorable than the 1:1 complex for all of the three ligands, though the reaction enthalpy decreases compared to that in the gas phase, and the formation of Np-(TMOGA)(2) from Np-TMOGA is roughly a thermal neutral process. The strength of the Np=O bond is weakened upon the coordination of ligands to Np(v) and the increase of the negative charge on the ligand (-1e for deprotonated DMOGA and -2e for deprotonated ODA). The Quantum Theory of Atoms-in-Molecules (QTAIM) was used here to analyze the bonding mode of NpO2+-L-x (x = 1, 2) and to compare the bond order data.
收录类别SCI
WOS记录号WOS:000340075700024
引用统计
被引频次:6[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/311005/225249
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
Ceng JH,Yang X,Zeng, JH,et al. A computational study on the complexation of Np(v) with N,N,N',N '-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2014,16(31):16536-16546.
APA 曾景晖.,杨霞.,Zeng, JH.,Yang, X.,Liao, JL.,...&王东琪.(2014).A computational study on the complexation of Np(v) with N,N,N',N '-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,16(31),16536-16546.
MLA 曾景晖,et al."A computational study on the complexation of Np(v) with N,N,N',N '-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16.31(2014):16536-16546.
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
11277.pdf(2888KB)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
[曾景晖]的文章
[杨霞]的文章
[Zeng, JH]的文章
百度学术
百度学术中相似的文章
[曾景晖]的文章
[杨霞]的文章
[Zeng, JH]的文章
必应学术
必应学术中相似的文章
[曾景晖]的文章
[杨霞]的文章
[Zeng, JH]的文章
相关权益政策
暂无数据
收藏/分享
文件名: 11277.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。