| 环丙烷及环丁烷甲基化合物开环反应机理的从头算研究 |
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| 引用本文： | 许先芳.环丙烷及环丁烷甲基化合物开环反应机理的从头算研究[J].西北师范大学学报,2002,38(3):50-52. |
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| 作者姓名： | 许先芳 |
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| 作者单位： | 西北师范大学化学化工学院 甘肃兰州730070 |
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| 摘 要： | 利用MP4SDQ及CCSD从头算方法，研究了环丙烷及环丁烷甲基化合物的开环反应，得到了反应体系的结构、能量，张力能等数据，结果表明，三元环的开环反应的能垒比四元环约低4.3KJ/mol，而张力能的缓解几乎相等。
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| 关 键 词： | 从头算 张力能 环丙烷 环丁烷 开环反应 |
| 文章编号： | 1001-988X(2002)03-0050-03 |
| 修稿时间： | 2001年1月7日 |
Ab initio study on the ring opening reactions of cyclopropymethanide and cyclobutylmethanide |
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| XU Xian,fang.Ab initio study on the ring opening reactions of cyclopropymethanide and cyclobutylmethanide[J].Journal of Northwest Normal University Natural Science (Bimonthly),2002,38(3):50-52. |
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| Authors: | XU Xian fang |
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| Abstract: | High level ab initio computations such as DFT/B3LYP,MP4SDQ and CCSD of the ring opening reactions of cyclopropymethanide and cyclobutylmethanide have been performed.The geometry,energy,strain energy,and the percent of strain energy released at the transition states for the reaction systems have been obtained.These results show that the barrier of three membered ring opening reaction is lower 4 3?kJ/mol than that of four membered ring opening while the calculated percent of strain energy released at the transition states are almost same for the two reaction systems. |
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| Keywords: | ab initio calculation strain energy cyclopropymethanide cyclobutylmethanide ring opening reaction |
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