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(06): 532-536.
doi:
10.3866/PKU.WHXB19970610
Citation: Li Yong-Hong, Peng Yi-Yuan, Wang Chen, Hong San-Huo. AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH2=CHR[J]. Acta Physico-Chimica Sinica, 1997, 13(06): 532-536. doi: 10.3866/PKU.WHXB19970610
Citation: Li Yong-Hong, Peng Yi-Yuan, Wang Chen, Hong San-Huo. AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH2=CHR[J]. Acta Physico-Chimica Sinica, 1997, 13(06): 532-536. doi: 10.3866/PKU.WHXB19970610
AM1法研究取代乙烯与环已-1，3-二烯热加成
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:
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热Diels-Alder反应
- / 协同和自由基途径
- / 过渡态
- / AM1方法
English
AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH2=CHR
Abstract:
AM1 molecular orbital method using the unrestricted Hartree-Fock (UHF ) calculations has been applied to investigate the thermal Diels-Alder reaction 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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