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Title: Theoretical Study of Alkoxyl Radical Decomposition Reactions: Structure-Activity Relationships
Journal: Phys. Chem. Chem. Phys.
Page(s): 3765 - 3772
Year: 2000
Reference type: Journal article
Squib: 2000MER/RAY3765-3772
Reaction:
CH3CH(O.)CH2CH2CH3 → CH3CH2CH2CHO + ·CH3
Reaction order:
1
Temperature:
298
K
Rate expression:
4.67x101 [s-1]
Category: Experiment
Data type:
RRK(M) extrapolation
Pressure dependence:
Rate constant is high pressure limit
Comments:
This relationship has been parametrized, using quantum chemistry ab initio BAC-MP4 and density functional theory calculated activation energies and reaction enthalpies.
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