NIST Chemical Kinetics Database

Author(s):   Li, Q.S.; Wang, C.Y.
Title:   Direct dynamic study on the hydrogen abstraction reaction CH₃CN + OH -> CH₂CN + H₂O
Journal:   J. Comput. Chem.
Volume:   25
Page(s):   251 - 257
Year:   2004
Reference type:   Journal article
Squib:   2004LI/WAN251-257

Reaction:   CH₃CN + ·OH → CH₂CN + H₂O
Reaction order:   2
Temperature:   250 - 2500 K
Rate expression:   5.72x10^-14 [cm³/molecule s] (T/298 K)^3.27 e^{-2068 [J/mole]/RT}
Category: Theory
Data type:   Ab initio
Comments:   Canonical Variational Transition State Theory with Small Curvature Tunneling corrections calculation from PMP4/6-311+G(2df,2pd)//MP2/6-311G(d,p) ab initio calculations. Three-parameter fit was performed by abstracter.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
250	1.19E-14
300	2.55E-14
400	8.06E-14
500	1.89E-13
600	3.74E-13
700	6.57E-13
800	1.06E-12
900	1.62E-12
1000	2.35E-12
1100	3.28E-12
1200	4.45E-12
1300	5.87E-12
1400	7.59E-12
1500	9.63E-12
1600	1.20E-11
1700	1.48E-11
1800	1.80E-11
1900	2.16E-11
2000	2.57E-11
2100	3.04E-11
2200	3.56E-11
2300	4.13E-11
2400	4.77E-11
2500	5.48E-11