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Title: Ab initio study of the thermal isomerization of tricyclo [3.1.0.0(2,6)]hexane to (Z,Z)-1,3-cyclohexadiene through the (E,Z)-1,3-cyclohexadiene intermediate
Journal: J. Phys. Chem. A
Volume: 107
Page(s): 198 - 203
Year: 2003
Reference type: Journal article
Squib: 2003DAV/NGU198-203
Reaction:
(Z,E)-1,3-Cyclohexadiene → (Z)-CH2=CHCH=CHCH=CH2
Reaction order:
1
Rate expression:
no rate data available
Category: Uncategorized
Comments:
No rate constants reported. Ab initio calculations of pathways and energetics of reactions involving 1,3-Cyclohexadiene and related isomers. Used different high level ab initio methods.
Tricyclo[3.1.0.0(2,6)]hexane -> 1,3-Cyclohexadiene 54 kcal/mol barrier
Tricyclo[3.1.0.0(2,6)]hexane -> (Z,E)-1,3-Cyclohexadiene 43 kcal/mol barrier
(Z,E)-1,3-Cyclohexadiene -> 1,3-Cyclohexadiene 3 kcal/mol barrier
(Z,E)-1,3-Cyclohexadiene -> (Z)-1,3,5-Hexatriene 18 kcal/mol barrier
(Z)-1,3,5-Hexatriene -> 1,3-Cyclohexadiene 24 kcal/mol barrier
(Z,E)-1,3-Cyclohexadiene -> Bicyclo[2.2.0]hex-2-ene 14 kcal/mol barrier
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