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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 shu

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

1.
Department of Chemistry,Jiangxi University,Nanchang 330027

Received Date: 4 November 1996
Available Online: 15 June 1997

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.
- Thermal Diels-Alder reaction,
- Concerted and radical pathways,
- Transition state,
- AM1 method
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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