A Density Functional Theory Study of the Synthesis of 5-Chloro-benzofuroxan from 5-Chloro-2-nitroaniline
文献类型：期刊论文
| 作者 | Hou Chunyuan1; Chen Xiaofang1,2; Liu Jianyong1; Wang Bozhou2 |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2011-05-14 |
| 卷号 | 69期号:9页码:1065-1069 |
| 关键词 | benzofuroxan furaxan 5-chloride-2-nitroaniline sodium hypochlorite |
| 英文摘要 | the oxidative cyclization reaction of 5-chloro-2-nitroaniline via sodium hypochlorite to yield 5-chloro-benzofuroxan is investigated by the hybrid density functional theory (dft) b3lyp/6-31g(d,p) method. solvent effects are estimated with the polarizable continuum model (pcm) model to optimize structures. two possible stepwise pathways are proposed: (1) oxidization, hydrogen transfer, dehydration and cyclization, (2) hydrogen transfer, hydrogen rotation in imine, oxidation, dehydration, and cyclization; the former is a favored process with the lower activation barrier. our results show that the reaction in very nonpolar solutions such as ccl(4) has a lower activation barrier than for polar solutions such as ethanol. compared with the reaction of 2-nitroaniline via sodium hypochlorite, title reaction with the similar mechanism is more favored because of the lower activation barrier at the rate-determining step (rds). |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ring-chain tautomerism ; ab-initio ; dynamics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000291174100007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142564]  |
| 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, 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 | Hou Chunyuan,Chen Xiaofang,Liu Jianyong,et al. A Density Functional Theory Study of the Synthesis of 5-Chloro-benzofuroxan from 5-Chloro-2-nitroaniline[J]. acta chimica sinica,2011,69(9):1065-1069. |
| APA | Hou Chunyuan,Chen Xiaofang,Liu Jianyong,&Wang Bozhou.(2011).A Density Functional Theory Study of the Synthesis of 5-Chloro-benzofuroxan from 5-Chloro-2-nitroaniline.acta chimica sinica,69(9),1065-1069. |
| MLA | Hou Chunyuan,et al."A Density Functional Theory Study of the Synthesis of 5-Chloro-benzofuroxan from 5-Chloro-2-nitroaniline".acta chimica sinica 69.9(2011):1065-1069. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
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。