| AM1法研究乙烯与环己－1，3－二烯热加成反应 |
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| 引用本文： | 洪三国,李永红,王甡.AM1法研究乙烯与环己－1，3－二烯热加成反应[J].高等学校化学学报,1996(8). |
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| 作者姓名： | 洪三国 李永红 王甡 |
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| 作者单位： | 江西师范大学化学系 |
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| 摘 要： | 用ＡＭ１方法（采用非限制的Ｈａｒｔｒｅｅ－ＦｏｃｋＵＨＦ计算）研究乙烯与环己－１，３－二烯的热Ｄｉｅｌｓ－Ａｌｄｅｒ反应。结果表明反应是放热的且存在两条竞争的路径；协同反应的活化能以及双自由反应速度控制步骤的活化能分别为１１２．６６７ｋＪ／ｍｏｌ和７８．４０６ｋＪ／ｍｏｌ。
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| 关 键 词： | 热加成，协同过程，双自由基机理，过渡态，AM1方法 |
A Study of Thermal Diels-Alder Reaction of Ethene with Cyclohexa-1,3-diene by Using AM1 Method |
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| HONG San-Guo,LI Yong-Hong,WANG Shen.A Study of Thermal Diels-Alder Reaction of Ethene with Cyclohexa-1,3-diene by Using AM1 Method[J].Chemical Research In Chinese Universities,1996(8). |
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| Authors: | HONG San-Guo LI Yong-Hong WANG Shen |
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| Abstract: | UHF/AM1 molecular orbital method has been employed to study the thermal Diels-Alder reaction of ethene with cyclohexa-1,3-diene,The results showed that this reaction is exothermal,and it has two competitive routes;the activation energy of the concerted process is ll2. 667 kJ/mol,and that of the rate-determining step of the biradical pathway is 78.406 kJ/mol,the biradical process has lower activation energy than the concerted one. |
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| Keywords: | Thermal addition Concerted process Biradical mechanism Transition state AM1 method |
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