| 丙烯热反应机理中1,4-双自由基去路研究 |
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| 引用本文： | 何丽针,李朝晖. 丙烯热反应机理中1,4-双自由基去路研究[J]. 江西师范大学学报(自然科学版), 2011, 35(4): 350-352 |
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| 作者姓名： | 何丽针 李朝晖 |
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| 作者单位： | 江西医学院上饶分院药学系化学教研室,江西上饶,334000 |
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| 摘 要： | 应用密度泛函理论,研究了丙烯在800 K发生热反应产生1,4-双自由基的2条去路:(1)1,4-双自由基闭环形成1,2-二甲基环丁烷;(2)1,4-双自由基经氢迁移产生1,5-双自由基而后闭环形成甲基环戊烷.分析比较产物的生成热可知:生成甲基环戊烷的反应机理更为合理,计算结果与实验一致.
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| 关 键 词： | 1,4-双自由基 甲基环戊烷 1,2-二甲基环丁烷 |
The Theoretical Study on 1, 4-Biradical Mechanism of the Thermal Reaction of Propene |
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| HE Li-zhen,LI Zhao-hui. The Theoretical Study on 1, 4-Biradical Mechanism of the Thermal Reaction of Propene[J]. Journal of Jiangxi Normal University (Natural Sciences Edition), 2011, 35(4): 350-352 |
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| Authors: | HE Li-zhen LI Zhao-hui |
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| Affiliation: | HE Li-zhen,LI Zhao-hui(Department of Pharmacy,Shangrao Branch of Jiangxi Medical College,Shangrao Jiangxi 334000,China) |
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| Abstract: | Using DFT/B3LYP methods,the reaction of the thermal reaction of propene(800 K) has been stud-ied.There are mainly two paths for the reaction:(1)1,4-biradical produces directly 1,2-dimethylcyclobutane.(2) 1,5-biradical is formed by the hydrogen transfer reaction of 1,4-biradicl,and then produce methylcyclopen-tane.The(2) pathway is more reasonable by comparison of heat of formations.These computational results are in good agreement with experimental results. |
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| Keywords: | 1 4-biradical methylcyclopentane 2-dimethylcyclobutane |
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