Pyrolysis mechanism of cyclohexane
文献类型：期刊论文
| 作者 | Zhai, GH; Wang, H; Yang, HF; Ran, XQ; Wang, YB; Wen, ZY |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2001-04-01 |
| 卷号 | 17页码:348-355 |
| 关键词 | carbon/carbon composition material carbon matrix compound cyclohexane pyrolysis mechanism quantum chemistry research |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20010414 |
| 英文摘要 | By using AM1 and DFT methods in Gaussian 98 program package, quantum chemistry theoretical research was carried out for the pyrolysis mechanism of cyclohexane, used as carbon matrix compound for preparing carbon/carbon composition material with the rapid chemical liquid deposition method. Reaction paths studied are showed as scheme at p355. By thermodynamic and kinetic calculations of six possible pyrolysis channels, the main reaction channel was found. (1) confirmed by both AM1 and DFT calculation results, the main pyrolysis reaction channel is the breaking of C-C bond firstly, followed by a series of intermediates, and finally the productiom of ethene and 2-butene. That is reaction channel (2b), which is in accordance with the mass-spectrometric data. (2) Except for the main pyrolysis channel, the order of producing final products from the easiest to the most difficult ones is methylcyclopentane > cyclohexene > 4-methylcyclopentene > 1, 3-butadiene. This is supported by results of thermodynamic and kinetic calculation. (3) AM1 method is recommended to study the pyrolysis mechanism of larger molecular systems, while the thermodynamic data computed by DFT method coincide better with the experimental results. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000168268900014 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://119.78.100.186/handle/113462/36912]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, H |
| 作者单位 | 1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhai, GH,Wang, H,Yang, HF,et al. Pyrolysis mechanism of cyclohexane[J]. ACTA PHYSICO-CHIMICA SINICA,2001,17:348-355. |
| APA | Zhai, GH,Wang, H,Yang, HF,Ran, XQ,Wang, YB,&Wen, ZY.(2001).Pyrolysis mechanism of cyclohexane.ACTA PHYSICO-CHIMICA SINICA,17,348-355. |
| MLA | Zhai, GH,et al."Pyrolysis mechanism of cyclohexane".ACTA PHYSICO-CHIMICA SINICA 17(2001):348-355. |
入库方式： OAI收割
来源：近代物理研究所
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。