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DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite
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
2010-08-01
DOI10.1088/1674-0068/23/04/387-392
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
关键词[WOS]RING-CHAIN TAUTOMERISM ; AB-INITIO ; DYNAMICS
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.
语种英语
WOS记录号WOS:000281763700003
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141779
专题中国科学院大连化学物理研究所
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
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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.
APA Hou, Chun-yuan,Chen, Xiao-fang,Liu, Jian-yong,Lai, Wei-peng,&Wang, Bo-zhou.(2010).DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite.CHINESE JOURNAL OF CHEMICAL PHYSICS,23(4),387-392.
MLA Hou, Chun-yuan,et al."DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite".CHINESE JOURNAL OF CHEMICAL PHYSICS 23.4(2010):387-392.
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