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Author(s):   Brea, O.; Lorono, M.; Marquez, E.; Mora, J.R.; Cordova, T.; Chuchani, G.
Title:   Theoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides
Journal:   Int. J. Quant. Chem.
Volume:   112
Page(s):   2504 - 2514
Year:   2012
Reference type:   Journal article
Squib:   2012BRE/LOR2504-2514

Reaction:   2-Chloroethyl methyl etherCH2=CHOCH3 + HCl
Reaction order:   1
Temperature:   713 - 273 K
Rate expression:   2.0x1014 [s-1] e-238500 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface (PES) was studied using quantum chemistry and rate constants were calculated using transition state theory. A variety of DFT methods were used for the PES. The quoted expression was obtained using the MPW91PW91/6–311G(d,p) method.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
713 6.78E-4
273 4.93E-32