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Author(s):   Sharma, S.; Raman, S.; Green, W.H.
Title:   Intramolecular Hydrogen Migration in Alkylperoxy and Hydroperoxyalkylperoxy Radicals: Accurate Treatment of Hindered Rotors
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   5689 - 5701
Year:   2010
Reference type:   Journal article
Squib:   2010SHA/RAM5689-5701

Reaction:   (CH3)2CHO2 → (CH3)2C(·)OOH
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   2.56x1011 [s-1] (T/298 K)1.10 e-140164 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 1.02E-13
400 1.76E-7
500 1.03E-3
600 3.47E-1
700 2.28E1
800 5.35E2
900 6.33E3
1000 4.63E4
1100 2.38E5
1200 9.39E5
1300 3.02E6
1400 8.28E6
1500 1.99E7