物理化学学报 >> 1997, Vol. 13 >> Issue (06): 532-536.doi: 10.3866/PKU.WHXB19970610

研究论文 上一篇    下一篇

AM1法研究取代乙烯与环已-1，3-二烯热加成

李永红,彭以元,王甡,洪三国   

  1. 江西师范大学化学系，南昌 330027
  • 收稿日期:1996-11-04 修回日期:1997-01-13 发布日期:1997-06-15
  • 通讯作者: 洪三国

AM1 Method Study on the Thermal Diels-Alder Reaction of Cyclohexadiene and CH2=CHR

Li Yong-Hong,Peng Yi-Yuan,Wang Chen,Hong San-Huo   

  1. Department of Chemistry,Jiangxi University,Nanchang 330027
  • Received:1996-11-04 Revised:1997-01-13 Published:1997-06-15
  • Contact: Hong San-Huo

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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.

关键词: 热Diels-Alder反应, 协同和自由基途径, 过渡态, AM1方法

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.

Key words: Thermal Diels-Alder reaction, Concerted and radical pathways, Transition state, AM1 method