Quantum chemistry research of pyrolysis mechanism of carbon matrix precursor - Reaction energy change, orbital energy and relative stability
文献类型：期刊论文
| 作者 | Wang, H; Zhai, GH; Ran, XQ; Shi, QZ; Wen, ZY; Luo, RY; Yang, YQ |
| 刊名 | JOURNAL OF INORGANIC MATERIALS
 |
| 出版日期 | 2001-03-01 |
| 卷号 | 16页码:230-236 |
| 关键词 | carbon matrix precursor pyrolysis mechanism AM1 method |
| ISSN号 | 1000-324X |
| 英文摘要 | Standard enthalpy change, free energy change, entropy change, the frontier orbital energy and relative stability of free radicals about the 8 types of design pyrolysis processes of the series of m-xylene compounds were calculated by the AM1 method in Gaussian 98 program package. The results show that the pyrolysis process of these compounds first starts from the C-H bonds of the methyls on the benzene rings. This conclusion is in accord with the experimental result. The activity sequence of the series of m-xylene compounds is C8H9OH(d(1)) >C8H9SH(d(2)) >C8H10(a)>C8H9-CN(d(3)). At the same time, it is also proved that the frontier orbital Energy difference and the relative stability of these free radicals are the same as the thermodynamics parameters, so that they can be used to the study of the pyrolysis mechanism and thermoreactive activity of this series of xylene compounds. |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000167638500007 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://119.78.100.186/handle/113462/37362]  |
| 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 3.Beijing Univ Aeronaut & Astronaut, Beijing 100083, Peoples R China 4.NW Polytech Univ, Dept Mat Sci, Xian 710072, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, H,Zhai, GH,Ran, XQ,et al. Quantum chemistry research of pyrolysis mechanism of carbon matrix precursor - Reaction energy change, orbital energy and relative stability[J]. JOURNAL OF INORGANIC MATERIALS,2001,16:230-236. |
| APA | Wang, H.,Zhai, GH.,Ran, XQ.,Shi, QZ.,Wen, ZY.,...&Yang, YQ.(2001).Quantum chemistry research of pyrolysis mechanism of carbon matrix precursor - Reaction energy change, orbital energy and relative stability.JOURNAL OF INORGANIC MATERIALS,16,230-236. |
| MLA | Wang, H,et al."Quantum chemistry research of pyrolysis mechanism of carbon matrix precursor - Reaction energy change, orbital energy and relative stability".JOURNAL OF INORGANIC MATERIALS 16(2001):230-236. |
入库方式： OAI收割
来源：近代物理研究所
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