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Author(s):   Green, A.M.; Barber, V.P.; Fang, Y.; Klippenstein, S.J.; Lester, M.I.
Title:   Selective deuteration illuminates the importance of tunneling in the unimolecular decay of Criegee intermediates to hydroxyl radical products
Journal:   Proc. Natl. Acad. Sci.
Volume:   114
Page(s):   12372 - 12377
Year:   2017
Reference type:   Journal article
Squib:   2017GRE/BAR12372-12377

Reaction:   syn-CH3CH(·)OO· → ·OH + CH2=CHO·
Reaction order:   1
Temperature:   200 - 350 K
Pressure:  1.70 bar
Rate expression:   2.64x10-4 [s-1] (T/298 K)27.88 e33075 [J/mole]/RT
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 for wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 1.71E0
225 4.99E0
250 1.61E1
275 5.39E1
300 1.83E2
325 6.14E2
350 2.02E3