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Title: Quantum Chemical and Statistical Rate Theory Studies of the Vinyl Hydroperoxides Formed in trans-2-Butene and 2,3-Dimethyl-2-butene Ozonolysis
Journal: J. Phys. Chem. A
Volume: 122
Page(s): 2485 - 2502
Year: 2018
Reference type: Journal article
Squib: 2018KUW/LUU2485-2502
Reaction:
(E)-2-C4H8 + O3 → CH3CHO + 3-Methyldioxiran
Reaction order:
2
Reference reaction:
(E)-2-C4H8 + O3 → Products
Reference reaction order:
2
Temperature:
298
K
Pressure: 1.01 bar
Rate expression:
2.0x10-3
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure dependent
Comments:
The potential energy surface of the reaction of decomposition of Criegee intermediate and vinyl hydroperoxide formed in the ozonolysis of an alkene was studied using quantum chemistry and reaction channels were analyzed. Branching fractions were calculated over a wide range of pressures (0.001 - 760 Torr) using transition state theory, RRKM, and master equation. The results are presented in a tabular format. The quoted value is for 1 atm.
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