AM1 thermodynamic research of the pyrolysis mechanism of toluene (I)
文献类型：期刊论文
| 作者 | Wang, H; Yang, HF; Ran, XQ; Wen, ZY; Shi, QZ |
| 刊名 | CHINESE JOURNAL OF INORGANIC CHEMISTRY
 |
| 出版日期 | 2001-07-15 |
| 卷号 | 17页码:538-544 |
| 关键词 | carbon material toluene pyrolysis mechanism thermodynamic parameters AMI computation |
| ISSN号 | 1001-4861 |
| 英文摘要 | Based on the experiment, the pyrolysis mechanism of the carbon matrix precursor toluene used for carbon material was studied with semi-empirical method AM1 of Gaussian 98 package,the equilibrium geometry of the reactants and free radicals were optimized. The standard thermodynamic parameters in different temperatures range were calculated. The thermodynamic calculation results show: when the pyrolysis temperature of toluene is relatively low(below 1073K), C-H bonds of the methyl on the benzene ring is broken firstly, and the reaction path of producing phenylmethyl is the main one(path 1). With temperature increasing(being above 1073K), C-C bond between phenyl and methyl is easy broken, the reaction path that produces phenyl and methyl is a chief one(path 2). This mechanism is in accord with the experiment. When studying the pyrolysis carbonization mechanism and initial pyrolysis carbonization reaction process of low-molecularly organic compounds used quantum chemistry calculation theory, semi-empirical method AM1 is still an efficient method. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000169723100014 |
| 出版者 | CHINESE CHEMICAL SOCIETY |
| 源URL | [http://119.78.100.186/handle/113462/37023]  |
| 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, Key Lab Phys Inorgan Chem Shan Xi Prov, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Key Lab Phys Inorgan Chem Shan Xi Prov, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, H,Yang, HF,Ran, XQ,et al. AM1 thermodynamic research of the pyrolysis mechanism of toluene (I)[J]. CHINESE JOURNAL OF INORGANIC CHEMISTRY,2001,17:538-544. |
| APA | Wang, H,Yang, HF,Ran, XQ,Wen, ZY,&Shi, QZ.(2001).AM1 thermodynamic research of the pyrolysis mechanism of toluene (I).CHINESE JOURNAL OF INORGANIC CHEMISTRY,17,538-544. |
| MLA | Wang, H,et al."AM1 thermodynamic research of the pyrolysis mechanism of toluene (I)".CHINESE JOURNAL OF INORGANIC CHEMISTRY 17(2001):538-544. |
入库方式： OAI收割
来源：近代物理研究所
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