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Author(s):   Dong, F.; Wang, S.; Kong, F.
Title:   Reaction of propargyl with oxygen
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   9374 - 9379
Year:   2003
Reference type:   Journal article
Squib:   2003DON/WAN9374-9379

Reaction:   CH2C≡CH + O2CO2 + C2H3
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   1) The reaction mechanisms were theoretically investigated with ab initio calculations at the UB3LYP/6-31++G(d,p) level. The energy barrier of the title reaction is 49.3 kcal mol-1, restricting the formation of CO2 to high temperature .

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