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Author(s):   Rosas, F.; Lezama, J.; Mora, J.R.; Maldonado, A.; Cordova, T.; Chuchani, G.
Title:   Kinetics and Mechanisms of the Thermal Decomposition of 2-Methyl-1,3-dioxolane, 2,2-Dimethyl-1,3-dioxolane, and Cyclopentanone Ethylene Ketal in the Gas Phase. Combined Experimental and DFT Study
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   9228 - 9237
Year:   2012
Reference type:   Journal article
Squib:   2012ROS/LEZ9228-9237

Reaction:   Cyclopentanone ethylene ketal → CH3CHO + Cyclopentanone
Reaction order:   1
Temperature:   753 - 753 K
Rate expression:   8.71x1012 [s-1] e-233600 [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. Several quantum chemical methods were used. The Arrhenius parameters quoted here were obtained with the MPW1PW91/6-31++G(d,p) method.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
753 5.48E-4
753 5.48E-4