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Title: Ab initio calculations for hydrocarbons: enthalpy of formation, transition state geometry, and activation energy for radical reactions
Journal: J. Phys. Chem. A
Volume: 107
Page(s): 9147 - 9159
Year: 2003
Reference type: Journal article
Squib: 2003SAE/REY9147-9159
Reaction:
CH2=C=CH2 + H· → ·CH2CH=CH2
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No rate constants reported. Calculated barriers for many important hydrocarbon using ab initio and DFT methods including CBS-QB3, B3LYP/6-311G(d,p), and MP21K/6-31G(d).
CH2=C=CH2 + H -> CH2=CH-CH2* Ea = 19 kJ/mol CBS-QB3
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