AM1法研究取代乙烯与环已-1，3-二烯热加成

doi:10.3866/PKU.WHXB19970610

Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (06): 532-536.doi: 10.3866/PKU.WHXB19970610

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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

Department of Chemistry,Jiangxi University,Nanchang 330027

Received:1996-11-04 Revised:1997-01-13 Published:1997-06-15
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Abstract

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

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 Phys. -Chim. Sin. 1997, 13(06), 532-536. doi: 10.3866/PKU.WHXB19970610

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

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