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题名: DFT theoretical study on mechanism of indole formation from aniline and glycol
作者: Sun, RA;  Liu, HY;  Zhang, X;  Han, KL
关键词: aniline ;  glycol ;  indole ;  transition state ;  DFT theory study
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2005-07-10
卷: 26, 期:7, 页:1313-1316
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The general transition state theory was applied to study the mechanism of indole formation from aniline and glycol. First, four possible reaction paths were projected according to that the dehydration and dehydrogenation are the essence of this reaction. Then, the geometries of all reactions, immediates, impossible transition states and products were optimized, and the transition states of each basic reaction were obtained. In the same time the active energies of all basic reactions were obtained from the calculation. At last, the main reaction channel was given by analysis and comparison. Following that, the reaction mechanism was studied when the catalyst was added. The active energy decreases because of the existence of the catalyst.
关键词[WOS]: GAS-PHASE ;  CATALYST
语种: 英语
WOS记录号: WOS:000230753000031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139831
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.Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
2.Jilin Univ, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Sun, RA,Liu, HY,Zhang, X,et al. DFT theoretical study on mechanism of indole formation from aniline and glycol[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2005,26(7):1313-1316.
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