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Author(s):   Anez, R.;Izquierdo, R.;Vidal, A.;Cordova, T.;Sierraalta, A.;Chuchani, G.
Title:   Theoretical study of the mechanisms for the homogenous gas-phase elimination kinetics of some 2-hydroxynitroalkanes
Journal:   J. Phys. Org. Chem.
Volume:   19
Page(s):   836 - 840
Year:   2006
Reference type:   Journal article
Squib:   2006ANE/IZQ836-840

Reaction:   HOC(CH3)2CH2NO2Acetone + CH3NO2
Reaction order:   1
Temperature:   553 - 553 K
Rate expression:   1.38x1011 [s-1] e-143600 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
553 3.80E-3
553 3.80E-3