A STUDY OF THERMAL DIELS-ALDER REACTION O F ETHENE WITH CYCLOHEXA-1,3-DIENE BY USING AM1 METHOD

Authors
HONG SG LI YH WANG S
Citation
Sg. Hong et al., A STUDY OF THERMAL DIELS-ALDER REACTION O F ETHENE WITH CYCLOHEXA-1,3-DIENE BY USING AM1 METHOD, Gaodeng xuexiao huaxue xuebao, 17(8), 1996, pp. 1277-1279
Citations number
11
Categorie Soggetti
Chemistry
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
17
Issue
8
Year of publication
1996
Pages
1277 - 1279
Database
ISI
SICI code
0251-0790(1996)17:8<1277:ASOTDR>2.0.ZU;2-#
Abstract
UHF/AM1 molecular orbital method has been employed to study the therma l Diels-Alder reaction of ethene with cyclohexa-1,3-diene, The results showed that this reaction is exothermal, and it has two competitive r outes; the activation energy of the concerted process is 112.667 kJ/mo l, and that of the rate-determining step of the biradical pathway is 7 8.406 kJ/mol, the biradical process has lower activation energy than t he concerted one.