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Author(s):   Davis, S.R.; Nguyen, K.A.; Lammertsma, K.; Mattern, D.L.; Walker, J.E.
Title:   Ab initio study of the thermal isomerization of tricyclo [,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[,6)]hexane -> 1,3-Cyclohexadiene 54 kcal/mol barrier

Tricyclo[,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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