An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory
文献类型：期刊论文
| 作者 | Yang, Kun1; Chen, Xiao-Fang1,2; Lai, Wei-Peng2; Wang, Bo-Zhou2 |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2012-10-01 |
| 卷号 | 997页码:88-93 |
| 关键词 | Furoxan Diazotization Dehydrochlorination Cycloaddition Mechanism Density functional theory |
| 产权排序 | 1,1 |
| 通讯作者 | 陈晓芳 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | biological evaluation ; nitrile oxides ; ab-initio ; furoxans ; furazans ; hono |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000309438700014 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/117853]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Yang, Kun,Chen, Xiao-Fang,Lai, Wei-Peng,&Wang, Bo-Zhou.(2012).An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory.computational and theoretical chemistry,997,88-93. |
| MLA | Yang, Kun,et al."An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory".computational and theoretical chemistry 997(2012):88-93. |
入库方式： OAI收割
来源：大连化学物理研究所
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