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Author(s):   Huang, Y.C.; Wang, S.F.; Ju, X.H.; Du, J.Y.; Zhou, T.; Ye, S.Y.
Title:   Theoritical Studies on the Pyrolysis Mechanism of Pyridazine
Journal:   Chem. J. Chin. Univ.
Volume:   30
Page(s):   1005 - 1009
Year:   2009
Reference type:   Journal article
Squib:   2009HUA/WAN1005-1009

Reaction:   ·CH=CH-CH=N· → C2H2 + HCN
Reaction order:   1
Temperature:   300 - 1900 K
Rate expression:   6.85x1014 [s-1] e-191958 [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. This reaction was studied as a part of the investigation of the mechanism of pyridazine pyrolysis.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 2.59E-19
400 5.87E-11
500 6.06E-6
600 1.33E-2
700 3.25E0
800 2.01E2
900 4.95E3
1000 6.44E4
1100 5.25E5
1200 3.02E6
1300 1.33E7
1400 4.72E7
1500 1.42E8
1600 3.71E8
1700 8.66E8
1800 1.84E9
1900 3.62E9