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Author(s):   Mora, J.R.; Tosta, M.; Cordova, T.; Chuchani, G.
Title:   Ab initio and DFT calculations on the gas phase elimination kinetics of 2,2-diethoxy-ethylamine and 2,2-diethoxy-N,N-diethyl-ethylamine
Journal:   J. Phys. Org. Chem.
Volume:   22
Page(s):   367 - 377
Year:   2009
Reference type:   Journal article
Squib:   2009MOR/TOS367-377

Reaction:   C2H5OCH=CHNH2C2H4 + CH3NH2 + CO
Reaction order:   1
Temperature:   613 - 273 K
Rate expression:   6.3x1012 [s-1] e-173400 [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 DFT quantum chemical methods were used. The reported values result from MPW91PW91/6-31G(d,p) calculations.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
613 1.07E-2
273 4.37E-21