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DFT theoretical study on mechanism of indole formation from aniline and glycol
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
2005-07-10
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
关键词[WOS]GAS-PHASE ; CATALYST
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.
语种英语
WOS记录号WOS:000230753000031
引用统计
被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139831
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Sun, RA,Liu, HY,Zhang, X,&Han, KL.(2005).DFT theoretical study on mechanism of indole formation from aniline and glycol.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,26(7),1313-1316.
MLA Sun, RA,et al."DFT theoretical study on mechanism of indole formation from aniline and glycol".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 26.7(2005):1313-1316.
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