DFT theoretical study on mechanism of indole formation from aniline and glycol
文献类型：期刊论文
| 作者 | Sun, RA; Liu, HY; Zhang, X; Han, KL |
| 刊名 | chemical journal of chinese universities-chinese
 |
| 出版日期 | 2005-07-10 |
| 卷号 | 26期号:7页码:1313-1316 |
| 关键词 | aniline glycol indole transition state DFT theory study |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000230753000031 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139831]  |
| 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.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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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