| 丙烯热反应生成甲基环戊烷的理论探讨 |
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| 引用本文： | 何丽针,陈光巨,刘若庄.丙烯热反应生成甲基环戊烷的理论探讨[J].物理化学学报,1999,15(4):308-312. |
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| 作者姓名： | 何丽针 陈光巨 刘若庄 |
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| 作者单位： | Department of Chemistry,Beijing Normal University,Beijing 100875 |
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| 基金项目： | 国家教委博士点基金!9502715 |
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| 摘 要： | 在UHF／3-21G水平上，应用从头算分子轨道法和能量梯度技术，并用Mller-Plesset二级微扰理论对能量进行了相关能校正，研究了丙烯在800K热反应形成甲基环戊烷的反应机理．求得该反应分三步进行：（1）两分子丙烯相互作用产生1，4-双自由基中间体；（2）1，4-双自由基中间体经氢迁移过程生成1，5-双自由基中间体；（3）1，5-双自由基中间体闭环形成甲基环戊烷．理论计算所得的机理与实验工作者推测一致．
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| 关 键 词： | 丙烯 甲基环戊烷 从头算分子轨道法 UMP |
| 收稿时间： | 1998-07-08 |
| 修稿时间： | 1998-09-24 |
Investigation of the Thermal Reaction of Propene Forming Methylcyclopentane |
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| He Lizhen,Cheng Guangju,Liu Ruozhuang.Investigation of the Thermal Reaction of Propene Forming Methylcyclopentane[J].Acta Physico-Chimica Sinica,1999,15(4):308-312. |
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| Authors: | He Lizhen Cheng Guangju Liu Ruozhuang |
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| Institution: | Department of Chemistry,Beijing Normal University,Beijing 100875 |
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| Abstract: | The mechanism of the thermal reaction(800K/4.00-26. 66kPa) of propene producing methylcyclopentane has been studied theorecally by ab initio MO method at the level of UMP/ 3-21G. The results show that it is a three-step biradical reaction with L4-biradical and 1, 5-biradical as intermediates in sequence. The reaction pathway found in this article confirms the mechanism proposed by experimentalists. |
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| Keywords: | Propene Methylcyclopentane Ab initio Mo method UMP_2 |
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