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题名: DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite
作者: Hou, Chun-yuan1;  Chen, Xiao-fang1;  Liu, Jian-yong1;  Lai, Wei-peng2;  Wang, Bo-zhou2
关键词: Benzofuroxan ;  Density functional theory ;  2-Nitroaniline
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2010-08-01
DOI: 10.1088/1674-0068/23/04/387-392
卷: 23, 期:4, 页:387-392
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The oxidative cyclization reaction of 2-nitroaniline via sodium hypochlorite to yield benzo-furoxan is investigated by the hybrid density functional theory B3LYP/6-31G(d,p) method. Solvent effects are estimated with the polarizable continuum model to optimize structures. The title reaction is predicted to undergo two pathways, each of which is a stepwise process.Path A includes four steps, namely oxidization, H-attack, hydrolysis, and cyclization. Path B involves the nucleophilic attack of OH(-) to the H atom of the N-H bond and the proton transfer to the N atom of amino group leading to the cleavage of the N-H single bond in the amino group. The calculated results indicate that path A is favored mechanism for the title reaction. Furthermore, it is rational for one water molecule serving as a bridge to assist in the hydrolysis step of Path A and our calculations exhibit that this process is the rate-determining step.
关键词[WOS]: RING-CHAIN TAUTOMERISM ;  AB-INITIO ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000281763700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141779
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab mol React Dynam, Dalian 116023, Peoples R China
2.Xian Modern Chem Res Inst, Xian 710065, Peoples R China

Recommended Citation:
Hou, Chun-yuan,Chen, Xiao-fang,Liu, Jian-yong,et al. DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2010,23(4):387-392.
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