| 乙酰丙酮热分解反应的理论研究 |
| |
| 引用本文： | 洪三国,王甡. 乙酰丙酮热分解反应的理论研究[J]. 物理化学学报, 1994, 10(5): 424-427. DOI: 10.3866/PKU.WHXB19940510 |
| |
| 作者姓名： | 洪三国 王甡 |
| |
| 作者单位： | Department of Chemistry, Jiangxi Normal University, Nanchang 330027 |
| |
| 摘 要： | 用MINDO/3方法研究了乙酰丙酮的热分解反应，研究结果表明，醇式构型比酮式构型稳定；具有最低能垒的两个反应通道──反应(1)和(2)的活化位垒分别为210.250和225.501 kJ·mol~(-1)．
|
| 关 键 词： | 乙酰丙酮 热分解 MINDO/3方法 内禀反应坐标 |
| 收稿时间： | 1992-11-03 |
| 修稿时间： | 1993-01-20 |
The Theoretical Study of the Thermolysis of Acetylacetone |
| |
| Hong Sanguo, Wang Shen. The Theoretical Study of the Thermolysis of Acetylacetone[J]. Acta Physico-Chimica Sinica, 1994, 10(5): 424-427. DOI: 10.3866/PKU.WHXB19940510 |
| |
| Authors: | Hong Sanguo Wang Shen |
| |
| Affiliation: | Department of Chemistry, Jiangxi Normal University, Nanchang 330027 |
| |
| Abstract: | The thermal decomposition of acetylacetone has heen studied with MINDO/3 MO theory. The results obtained show that the enol forms are more stable than the tone forms; the activation energies of the reaction (1) and (2) are 210.250 and 225.501 kJ·mol~(-1), respectively. |
| |
| Keywords: | Acetylacetone Thermolysis MINDO/3 method IRC pathway |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
|
点击此处可从《物理化学学报》下载全文 |
