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Author(s):   Hermans, I.; Muller, J.F.; Nguyen, T.L.; Jacobs, P.A.; Peeters, J.
Title:   Kinetics of alpha-hydroxy-alkylperoxyl radicals in oxidation processes. HO2· initiated oxidation of ketones/aldehydes near the tropopause
Journal:   AIAA J.
Volume:   109
Page(s):   4303 - 4311
Year:   2005
Reference type:   Journal article
Squib:   2005HER/MUL4303-4311

Reaction:   (CH3)2C(OH)OO → (CH3)2CO + HO2
Reaction order:   1
Temperature:   200 - 600 K
Rate expression:   6.38x1012 [s-1] e-47698 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Rate constant for the formation of a hydrogen-bonded complex calculated using multi-configuration transition state theory based on B3LYP/cc-pVTZ geometries and energy spacings. The rate constant for decomposition of this complex to final products calculated by variational transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 2.23E0
225 5.39E1
250 6.90E2
275 5.56E3
300 3.16E4
325 1.38E5
350 4.86E5
375 1.45E6
400 3.77E6
425 8.76E6
450 1.85E7
475 3.63E7
500 6.64E7
525 1.15E8
550 1.88E8
575 2.96E8
600 4.49E8