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Title: Computational study of the reaction of fluorine atom with acetone
Journal: J. Phys. Chem. A
Volume: 109
Page(s): 3166 - 3173
Year: 2005
Reference type: Journal article
Squib: 2005LI/LI3166-3173
Reaction:
(CH3)2CO + ·F → Products
Reaction order:
2
Temperature:
200 - 2000
K
Pressure: 0.93 bar
Rate expression:
no rate data available
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure dependent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory and RRKM method. Rate constants for individual channels were calculated for a wide range of temperatures; however, a non-Arrhenius expression is given only for the overall k(T) dependence at 700 K:
k(T) = (1.4 +/- 0.2)10-11 exp((557 +/- 7 K)/T) + (12.2 +/- 0.3)10-11 exp(-(638 +/- 5 K)/T) cm3 molecule-1 s-1
Rate constants and branching fractions for individual channels are presented in a graphical format only. The abstraction channel leading to the HF + CH3COCH2 products is dominant. The addition-elimination pathway producing the CH3 + CH3C(O)F is the monir one.
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