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学科主题: 物理化学
题名: An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory
作者: Yang, Kun1;  Chen, Xiao-Fang1, 2;  Lai, Wei-Peng2;  Wang, Bo-Zhou2
通讯作者: 陈晓芳
关键词: Furoxan ;  Diazotization ;  Dehydrochlorination ;  Cycloaddition ;  Mechanism ;  Density functional theory
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2012-10-01
DOI: 10.1016/j.comptc.2012.07.042
卷: 997, 页:88-93
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan from 4-aminofurazan-3-carboxamidoxime has been theoretically investigated with the density functional theory (DFT) method to clarify the reaction mechanism. The formation reaction has been examined in three successive courses. In the first course, chloroxime furazan is formed from amidoxime furazan via electrophilic substitution and diazotization followed by N-2 elimination. In the second course, chloroxime furazan undergoes a dehydrochlorination process to give the nitrile oxide species. In the third course, dimerization of nitrile oxides leads to the formation of tricyclic furoxan, 3,4-bis(4-aminofurazan-3-yl)-furoxan. The theoretical calculation indicates that a catalyzed water molecule accelerates the hydrogen transfer and dehydrochlorination in the first and second reaction courses. The computational results also suggest that the dimerization is stepwise process in which intermediates and transition states (TSs) show strong diradical character. The dimerization occurs with a large exothermicity, and its rate-determining step corresponds to C-C bond formation. (c) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: BIOLOGICAL EVALUATION ;  NITRILE OXIDES ;  AB-INITIO ;  FUROXANS ;  FURAZANS ;  HONO
语种: 英语
WOS记录号: WOS:000309438700014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117853
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:
Yang, Kun,Chen, Xiao-Fang,Lai, Wei-Peng,et al. An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,997:88-93.
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