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Title: Ab initio study of the cycloaddition reaction between hexatriene and ethylene
Journal: J. Mol. Struct. (Theochem)
Volume: 712
Page(s): 49 - 66
Year: 2004
Reference type: Journal article
Squib: 2004HO/LI49-66
Reaction:
C2H4 + 1,3-Butadiene → Cyclohexene
Reaction order:
2
Temperature:
298
K
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
1) Minimum barrier found for this reaction at the G3 level was 104.5 kJ/mole at 0 K and 98.8 kJ/mole at 298 K.
2) The paper describes studies of cycloaddition reactions using the Gaussian-3 (G3) and G3(MP2)
methods.
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