A Study of Thermal Diels-Alder Reaction of Ethene with Cyclohexa-1,3-diene by Using AM1 Method

Chem. J. Chinese Universities ›› 1996, Vol. 17 ›› Issue (8): 1277.

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A Study of Thermal Diels-Alder Reaction of Ethene with Cyclohexa-1,3-diene by Using AM1 Method

HONG San-Guo, LI Yong-Hong, WANG Shen

Department of Chemistry, jiangxi Normal University, Nanchang 330027

Received:1995-09-25 Online:1996-08-24 Published:1996-08-24

Abstract

Abstract: UHF/AM1 molecular orbital method has been employed to study the thermal Diels-Alder reaction of ethene with cyclohexa-1,3-diene,The results showed that this reaction is exothermal,and it has two competitive routes;the activation energy of the concerted process is ll2.667 kJ/mol,and that of the rate-determining step of the biradical pathway is 78.406 kJ/mol,the biradical process has lower activation energy than the concerted one.

Key words: Thermal addition, Concerted process, Biradical mechanism, Transition state, AM1 method

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HONG San-Guo, LI Yong-Hong, WANG Shen. A Study of Thermal Diels-Alder Reaction of Ethene with Cyclohexa-1,3-diene by Using AM1 Method[J]. Chem. J. Chinese Universities, 1996, 17(8): 1277.

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A Study of Thermal Diels-Alder Reaction of Ethene with Cyclohexa-1,3-diene by Using AM1 Method

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