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Author(s):   Li, Y.Z.; Li, H.; Hou, H.; Wang, B.S.
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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