NIST Chemical Kinetics Database

Author(s):   Sun, J.Y.; Tang, Y.Z.; Jia, X.J.; Wang, F.; Sun, H.; Feng, J.D.; Pan, X.M.; Hao, L.Z.; Wang, R.S.
Title:   Theoretical study for the reaction of CH₃CN with O(P-3)
Journal:   J. Chem. Phys.
Volume:   132
Page(s):
Year:   2010
Reference type:   Journal article
Squib:   2010SUN/TAN64301

Reaction:   CH₃CN + O· → CH₃C(O)N:
Reaction order:   2
Temperature:   1200 - 3000 K
Pressure:  1.01 bar
Rate expression:   3.08x10^-5 [cm³/molecule s] (T/298 K)^-8.02 e^{-76294 [J/mole]/RT}
Category: Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory and RRKM. Rate constants were calculated for wide ranges of temperatures (200 - 3000 K) and pressures (1 - 760 Torr). Expression cited here is for the pressure of 760 Torr.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
1200	2.07E-13
1300	1.96E-13
1400	1.79E-13
1500	1.60E-13
1600	1.40E-13
1700	1.20E-13
1800	1.03E-13
1900	8.70E-14
2000	7.34E-14
2100	6.17E-14
2200	5.19E-14
2300	4.35E-14
2400	3.65E-14
2500	3.07E-14
2600	2.58E-14
2700	2.17E-14
2800	1.83E-14
2900	1.55E-14
3000	1.31E-14