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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.

View full bibliographic record.


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