| AM1法研究取代乙烯与环已-1，3-二烯热加成 |
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| 引用本文： | 李永红,彭以元,王甡,洪三国.AM1法研究取代乙烯与环已-1，3-二烯热加成[J].物理化学学报,1997,13(6):532-536. |
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| 作者姓名： | 李永红 彭以元 王甡 洪三国 |
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| 作者单位： | Department of Chemistry,Jiangxi University,Nanchang 330027 |
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| 摘 要： | 用ＡＭ１方法（采用非限制的Ｈａｒｔｒｅｅ－Ｆｏｃｋ ＵＨＦ计算）研究取代乙烯ＣＨ２＝ＣＨＲ（Ｒ＝ＣＨ３，ＣＨＯ和ＣＮ）与环己－１，３－二烯的热Ｄｉｅｌｓ－Ａｌｄｅｒ加成反应，结果表明，反应存在协同途径和两条自由基途径。
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| 关 键 词： | 热Diels-Alder反应 协同和自由基途径 过渡态 AM1方法 |
| 收稿时间： | 1996-11-04 |
| 修稿时间： | 1997-01-13 |
AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH_2=CHR |
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| Li Yonghong, Peng Yiyuan, Wang Shen, Hong Sanguo.AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH_2=CHR[J].Acta Physico-Chimica Sinica,1997,13(6):532-536. |
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| Authors: | Li Yonghong Peng Yiyuan Wang Shen Hong Sanguo |
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| Institution: | Department of Chemistry,Jiangxi University,Nanchang 330027 |
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| Abstract: | AM1 molecular orbital method using the unrestricted Hartree-Fock (UHF ) calculations has been apphed to mvestigate the thermal Diels-Alder reactiou of cyclohexadiene and CH2=CHR (R=CH3, CHO and CN). The results obtained indicate that these thermal Diels-Alder reactions may occur through the concerted pathway and also two radical pathways. |
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| Keywords: | Thermal Diels-Alder reaction Concerted and radical pathways Transition state AM1 method |
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