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Title: Kinetics and Mechanisms of the Unimolecular Elimination of 2, 2-Diethoxypropane and 1,1-Diethoxycyclohexane in the Gas Phase: Experimental and Theoretical Study
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 846 - 854
Year: 2012
Book Title: ''
Editor: ''
Publisher: ''
Publisher address: ''
Comments: ''
Reference type: Journal article
Squib: 2012ROS/MAL846-854
Reaction:
(CH3)2C(OC2H5)2 → C2H5OH + Acetone + C2H4
Reaction order:
1
Temperature:
543 - 543
K
Rate expression:
9.33x1014 [s-1] e-229600 [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] |
|---|---|
| 543 | 7.76E-8 |
| 543 | 7.76E-8 |