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 Author(s):   Kislov, V.V.; Mebel, A.M.
Title:   Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene
Journal:   J. Phys. Chem. A
Volume:   114
Page(s):   7682 - 7692
Year:   2010
Reference type:   Journal article
Squib:   2010KIS/MEB7682-7692

Associated entries:

Search Results

Rate expression:  k(T) = A (T/298 K)n e-Ea/RT
Rate expression units:
First order:  s-1
Second order:  cm3/molecule s
Third order:  cm6/molecule2 s
R = 8.314472 J / mole K
Energy Units J   Molecular Units Molecule
Pressure Units bar   Temperature Units K
Base Volume Unit cm   Reference Temperature 298.0
Evaluation Temperature 298.0

Use the Plot checkboxes to select data for plotting. Plot selected data using the "Create Plot" button. Click the squib to see extra information about a particular rate constant. Additional help is available.

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → Products  300 - 2500   6.76E-14   3.17   6101      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → Benzene,1,2-butadienyl- + H·  300 - 2500   6.92E-13   0.08   5.14E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → H· + 2-Butynylbenzene  300 - 2500   2.41E-12   -1.10E-03   5.42E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → 3-Methylindene + H·  300 - 2500   1.08E-05   -8.68   1.11E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → 1-Methylindene + H·  300 - 2500   1.20E-05   -8.33   1.12E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → 2-Phenyl-1,3-butadiene + H·  300 - 900   1.39E-24   18.52   -1.81E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → 2-Phenyl-1,3-butadiene + H·  900 - 2500   1.69E-09   -2.30   6.31E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → ·CH3 + 3-Phenyl-1-propyne  300 - 2500   9.49E-11   -0.78   5.26E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → Indene + ·CH3  300 - 2500   7.92E-04   -9.62   1.11E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → cis-4-Phenylbut-2-enyl radical  300 - 2500   1.24E11   -38.29   1.55E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → trans-4-Phenylbut-2-enyl radical  300 - 2500   1.04E11   -43.32   1.67E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → 3-H-1-Methylindenyl radical  300 - 2500   6.82E22   -51.87   2.49E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → ·CH2-C(C6H5)=CHCH3  300 - 900   5.78E-14   1.87   1.20E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → ·CH2-C(C6H5)=CHCH3  900 - 2500   1.10E45   -65.35   4.59E05      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → Benzene + CH3C≡CCH2·  300 - 2500   1.51E-14   3.14   5962      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → Benzene + CHCCH(·)CH3  300 - 2500   2.71E-14   3.15   1.13E04      2
  2010KIS/MEB7682-7692   1,2-butadiene + Phenyl → Benzene + CH2=CHC(·)=CH2  300 - 2500   3.00E-14   3.14   6433      2
Search returned 17 records.