| 氮杂环丁烷按（2s＋2A）反应途径热解的理论研究 |
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| 引用本文： | 陈光巨,傅孝愿.氮杂环丁烷按（2s＋2A）反应途径热解的理论研究[J].北京师范大学学报(自然科学版),1994,30(4):495-498. |
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| 作者姓名： | 陈光巨 傅孝愿 |
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| 作者单位： | 北京师范大学化学系 |
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| 摘 要： | 用半经验分子轨道方法ＡＭ１和闭壳层Ｈａｒｔｒｅｅ－Ｆｏｃｋ从头计算方法（３－２１Ｇ和６－３１Ｇ．）研究了氮杂环丁烷以协同的（２ｓ＋２ａ）反应途径热解的机理，从振动分析和内禀反应坐标（ＩＲＣ／３－２１Ｇ）的研究说明了这种反应途径的存在，对所得构型（３－２１Ｇ和６－３１Ｇ）运用多级微扰（ＭＰ２－ＭＰ４）进行了相关能地校正后，得到的活化势垒仍然较高（约３００ＫＪ．ｍｏｌ＾－１），所以反应主要以分步过程进
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| 关 键 词： | 氮杂环丁烷 反应途径 热解 分子轨道法 |
THEORETICAL STUDIES ON THE[2s+2a] REACTION MECHANISM OF THE THERMOLYSIS OF AZETIDINE |
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| Chen Guangiu,Fu Xiaoyuan.THEORETICAL STUDIES ON THE[2s+2a] REACTION MECHANISM OF THE THERMOLYSIS OF AZETIDINE[J].Journal of Beijing Normal University(Natural Science),1994,30(4):495-498. |
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| Authors: | Chen Guangiu Fu Xiaoyuan |
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| Abstract: | The2s+2a] reaction mechanism of the thermolysis of azetidine to form ethylene and methylenimine are studied by semiempircal and ab initio SCF MO(3-21G and 6-31G) method.MP2-MP4(3-21G and 6-31G)single point calculations on all the stationary point are also carried out.In addition,the intrinsic reaction coordinate(IRC)based on the HF/3-21G method is used to trace the reaction pathway.No intermediate is found along the IRC and the reaction are concerted unsynchroneous one.The calculations show that the thermolysis of azetidine to form ethylene and methylenimine is harder to via2s+2a]reaction path than via the stepwise reaction. |
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| Keywords: | azetidine reaction pathways SCF MO thermolysis |
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