Pyrolysis mechanism of carbon matrix precursor cyclohexane. II. Pyrolysis process of intermediate 1,3-butadiene
文献类型：期刊论文
| 作者 | Wang, H; Yang, HF; Ran, XQ; Shi, QZ; Wen, ZY |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2002-04-05 |
| 卷号 | 581页码:187-194 |
| 关键词 | carbon/carbon composites intermediate of cyclohexane pyrolysis process of 1,3-butadiene B3LYP/6-31+G* |
| ISSN号 | 0166-1280 |
| 英文摘要 | Pyrolysis process of important intermediate 1,3-butadiene from the pyrolysis of cyclohexane was studied theoretically. Standard enthalpy changes for the two possible pyrolysis reaction paths were computed by UB3LYP/3-21G*, UB3LYP/6-31G*, UB3LYP/6-31 + G* and UB3LYP/6-311 + G*. Thermodynamic and kinetic computation for the reaction paths at different temperature ranges was pursued by UB3LYP/6-31 + G* because of its accuracy. The results show that (1) the pyrolysis temperature of 1,3-butadiene is above 1173 K, main products are C-2 and C-4 species, and the possibility of getting C-2 species is more; (2) at a temperature range of 298-1473 K, the reaction path 2 that starts with the broken C-H bond and produce C-4 species which is feasible from the viewpoint of thermodynamics; (3) the reaction path I that starts with the broken C-C bond and produce C-2 species which is feasible from the viewpoint of kinetics, and the reaction activation energy of the rate-determining step for path 1 is 452.60 kJ/mol; (4) with increasing temperature, the rate constant of the rate-determining steps of the two reaction paths are nearer to each other, which means that both the reaction paths exist in the pyrolysis process. The above results are basically in accordance with the mass spectrum analysis of 1,3-butadiene, and is far more specific than experimental result. (C) 2002 Elsevier Science B.V. All rights reserved. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000175723200018 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/37855]  |
| 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, Shaanxi Province Key Lab Phys & Inorgan 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 | Wang, H,Yang, HF,Ran, XQ,et al. Pyrolysis mechanism of carbon matrix precursor cyclohexane. II. Pyrolysis process of intermediate 1,3-butadiene[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2002,581:187-194. |
| APA | Wang, H,Yang, HF,Ran, XQ,Shi, QZ,&Wen, ZY.(2002).Pyrolysis mechanism of carbon matrix precursor cyclohexane. II. Pyrolysis process of intermediate 1,3-butadiene.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,581,187-194. |
| MLA | Wang, H,et al."Pyrolysis mechanism of carbon matrix precursor cyclohexane. II. Pyrolysis process of intermediate 1,3-butadiene".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 581(2002):187-194. |
入库方式： OAI收割
来源：近代物理研究所
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