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Author(s):   Mora, J.R.; Lezama, J.; Albornoz, J.M.; Hernandez, A.; Cordova, T.; Chuchani, G.
Title:   Theoretical calculations of the kinetics and mechanisms of the gas phase elimination of primary, secondary, and tertiary 2-hydroxyalkylbenzenes
Journal:   J. Phys. Org. Chem.
Volume:   22
Page(s):   1198 - 1207
Year:   2009
Reference type:   Journal article
Squib:   2009MOR/LEZ1198-1207

Reaction:   2-methyl-1-phenyl-2-propanol(CH3)2CO + 5-Methylene 1,3-cyclohexadiene
Reaction order:   1
Temperature:   753 K
Rate expression:   7.59x1012 [s-1] e-220900 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory. A variety of quantum chemical methods were used. The Arrhenius parameters quoted here are from MPW1PW91/6-31++G(d,p) calculations.

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