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Author(s):   Zhou, C.W.; Mebel, A.M.; Li, X.Y.
Title:   An ab Initio/Rice-Ramsperger-Kassel-Marcus Study of the Reactions of Propenols with OH. Mechanism and Kinetics of H Abstraction Channels
Journal:   J. Phys. Chem. A
Volume:   113
Page(s):   10667 - 10677
Year:   2009
Reference type:   Journal article
Squib:   2009ZHO/MEB10667-10677

Reaction:   ·OH + (E)-CH3CH=CHOH → CH3C(·)=CHOH + H2O
Reaction order:   2
Temperature:   200 - 3000 K
Pressure:  1.01 - 101 bar
Rate expression:   no rate data available
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 using weak collision master equation / variational RRKM. Rate constants were calculated for wide ranges of temperatures and two pressures: 1 atm and 100 atm. No Arrhenius expressions are given. Instead, rate constants temperature dependences for individual pressures are presented in a graphical format.

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