| 烯酮与亚甲胺环加成反应的一种新反应机制 |
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| 引用本文： | 方德彩,傅孝愿.烯酮与亚甲胺环加成反应的一种新反应机制[J].北京师范大学学报(自然科学版),1991(4). |
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| 作者姓名： | 方德彩 傅孝愿 |
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| 作者单位： | 北京师范大学化学系，北京师范大学化学系 100875 北京市新外大街，100875 北京市新外大街 |
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| 摘 要： | 烯酮与亚甲胺之间发生环加成反应可以生成氮杂环丁酮: 关于这个反应的机理,目前还未见报导。我们用从头计算分子轨道法,在RHF/3-21G的水平,研究了上述反应的机理,同时采用内禀反应坐标法(IRC)得出了反应途径。所得结果说明了此反应不存在中
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| 关 键 词： | 环加成 烯酮 亚甲胺 反应机理 |
A NEW REACTION SCHEME OF THE CYCLOADDITION OF KETENE AND METHYLENIMINE |
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| Fang Decai Fu Xiaoyuan.A NEW REACTION SCHEME OF THE CYCLOADDITION OF KETENE AND METHYLENIMINE[J].Journal of Beijing Normal University(Natural Science),1991(4). |
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| Authors: | Fang Decai Fu Xiaoyuan |
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| Institution: | Fang Decai Fu Xiaoyuan Department of Chemistry,Beijing Normal University,100875,Beijing,PRC |
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| Abstract: | The reaction mechanism of the cycloaddition of ketene to methylenimine is Investigated by using ab initio SCF MO method at the level of RHF/3-21G. Intrinsic reaction coordinate (IRC) method is used to trace the reaction path. The results show that this reaction is a nonsychronous, concerted reaction. The activation barrier is calculated to be 109.9kJ/mol (MP2/3-21G result). In the course of reaction, rotation of methylene group instead of oxygen in ketene is ascertained. This result indicates that the reaction mechanism proposed formerly for similar reaction H_2C=C=O+H_2C=CH_2 has to be revised. |
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| Keywords: | cycloaddition ketene methylenimine reaction mechanism |
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