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©NIST, 2013
Accessibility information
Author(s):   Zhang, Y. J.; Wang, R. S.
Title:   Theoretical study on the gas phase reaction of acrylonitrile with atomic hydrogen
Journal:   Struct. Chem.
Volume:   25
Page(s):   1217 - 1227
Year:   2014
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2014ZHA/WAN1217-1227

Reaction:   CH2CHCN + → CH2=CHCH=N·
Reaction order:   2
Temperature:   1200 - 3000 K
Pressure:  1.01 bar
Rate expression:   2.74x10-12 [cm3/molecule s] (T/298 K)-1.50 e18787 [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. Transition state model and multichannel RRKM theory were employed to calculate the temperature- and pressure-dependent rate constants and branching ratios. Rate constants were calculated for individual channels over wide ranges of temperatures and pressures. The quoted modified Arrhenius expression is for 760 Torr.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
1200 2.23E-12
1300 1.71E-12
1400 1.35E-12
1500 1.09E-12
1600 9.04E-13
1700 7.60E-13
1800 6.48E-13
1900 5.59E-13
2000 4.88E-13
2100 4.30E-13
2200 3.82E-13
2300 3.41E-13
2400 3.07E-13
2500 2.78E-13
2600 2.54E-13
2700 2.32E-13
2800 2.13E-13
2900 1.97E-13
3000 1.82E-13