Kinetics Database Logo

Kinetics Database Resources

Simple Reaction Search

Search Reaction Database

Search Bibliographic Database

Set Unit Preferences


Rate Our Products and Services


Other Databases

NIST Standard Reference Data Program

NIST Chemistry Web Book

NDRL-NIST Solution Kinetics Database

NIST Computational Chemistry Comparison and Benchmark Database

The NIST Reference on Constants, Units, and Uncertainty


Administrative Links

NIST home page

MML home page

Chemical and Biochemical Reference Data Division

MML home page

Chemical and Biochemical Reference Data Division

  NIST Logo Home
©NIST, 2013
Accessibility information
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.

View full bibliographic record.