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Author(s):   Yang, Z.; Lin, X.; Long, B.; Zhang, W.
Title:   A computational investigation on the HO2 and isopropyl peroxy radical reaction: Mechanism and kinetics
Journal:   Chem. Phys. Lett.
Volume:   749
Year:   2020
Reference type:   Journal article
Squib:   2020YAN/LIN137442

Reaction:   HO2 + (CH3)2CHO2 → Products
Reaction order:   2
Temperature:   258 - 378 K
Rate expression:   1.62x10-15 [cm3/molecule s] (T/298 K)2.31 e18832 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. The channel producing 2-hydroperoxypropane and O2 is dominant, other channels are negligible. Rate constants for these negligible product channels are given in a tabular format, without Arrhenius dependences.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
258 7.57E-12
275 5.10E-12
300 3.14E-12
325 2.11E-12
350 1.52E-12
375 1.16E-12
378 1.13E-12