DFT Study of Benzofuroxan Synthesis Mechanism from 2-Nitroaniline via Sodium Hypochlorite
文献类型：期刊论文
| 作者 | Hou, Chun-yuan1; Chen, Xiao-fang1; Liu, Jian-yong1; Lai, Wei-peng2; Wang, Bo-zhou2 |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2010-08-01 |
| 卷号 | 23期号:4页码:387-392 |
| 关键词 | Benzofuroxan Density functional theory 2-Nitroaniline |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000281763700003 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141779]  |
| 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 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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