Studies on thermodynamics and kinetics about pyrolysis mechanism of carbon matrix precursor CH3ArCH2NH2
文献类型：期刊论文
| 作者 | Wang, H; Zhai, GH; Yang, HF; Wen, ZY; Shi, QZ; Ran, XQ; Luo, RY; Yang, YQ |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2001-05-01 |
| 卷号 | 22页码:800-804 |
| 关键词 | carbon matrix precursor pyrolysis mechanism AMI and DFT method thermodynamics kinetics |
| ISSN号 | 0251-0790 |
| 英文摘要 | Based on the experiment, the pyrolysis mechanism of carbon matrix precursor CH3ArCH2NH2 was further studied by quantum chemistry computation. Using the AM1 and DFT UB3LYP/3-21G* method in Gaussian 98 program package, thermodynamic and kinetic data were calculated for 5 designed pyrolysis paths of the compound. The calculation result shows that the reaction producing CH3ArCH2. and NH2. is the main pyrolysis reaction path and the calculated activation energy is E-a = 230.78 kJ/mol by AM1 method and is E-a= 321.18 kJ/mol by DFT method, which could be understood by analyzing the geometry parameters, spin densities and charges of some atoms in reactants and free radicals produced. Compared with experimental data of bond enthalpy, the calculated results by DFT coincide well, The geometry parameters of the produced free radicals also shows that, after the compound CH3ArCH2NH2 as carbon matrix compound are pyrolyzed, the plane orientation of the produced free radicals will benefit the formation of a fused aromatic ring structure. |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000168930400023 |
| 出版者 | HIGHER EDUCATION PRESS |
| 源URL | [http://119.78.100.186/handle/113462/37070]  |
| 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.Inst Modern Phys, Xian 710069, Peoples R China 3.Beijing Univ Aeronaut & Astronaut, Beijing 100083, Peoples R China 4.Northwestern Polytech Univ, Dept Mat Sci, Xian 710072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, H,Zhai, GH,Yang, HF,et al. Studies on thermodynamics and kinetics about pyrolysis mechanism of carbon matrix precursor CH3ArCH2NH2[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22:800-804. |
| APA | Wang, H.,Zhai, GH.,Yang, HF.,Wen, ZY.,Shi, QZ.,...&Yang, YQ.(2001).Studies on thermodynamics and kinetics about pyrolysis mechanism of carbon matrix precursor CH3ArCH2NH2.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22,800-804. |
| MLA | Wang, H,et al."Studies on thermodynamics and kinetics about pyrolysis mechanism of carbon matrix precursor CH3ArCH2NH2".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22(2001):800-804. |
入库方式： OAI收割
来源：近代物理研究所
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