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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 |