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Author(s):   Devi, K.J.; Parveen, S.; Chandra, A.K.
Title:   Theoretical studies on the kinetics and reactivity of the gas-phase addition and H-abstraction reactions of methylpyridine with atomic chlorine
Journal:   J. Mol. Struct. Theochem
Volume:   910
Page(s):   1 - 7
Year:   2009
Reference type:   Journal article
Squib:   2009DEV/PAR1-7

Reaction:   2-Methylpyridine + ·ClHCl + Methyl, 2-pyridinyl-
Reaction order:   2
Temperature:   200 - 400 K
Rate expression:   4.9x10-12 [cm3/molecule s] e6793 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
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) [cm3/molecule s]
200 2.91E-10
225 1.85E-10
250 1.29E-10
275 9.56E-11
300 7.46E-11
325 6.05E-11
350 5.06E-11
375 4.33E-11
400 3.78E-11