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 Author(s):   Li, Y.; Klippenstein, S.J.; Zhou, C.-W.; Curran, H.J.
Title:   Theoretical Kinetics Analysis for (H) over dot Atom Addition to 1,3-Butadiene and Related Reactions on the (C) over dot(4)H(7) Potential Energy Surface
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   7433 - 7445
Year:   2017
Reference type:   Journal article
Squib:   2017LI/KLI7433-7445

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
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → CH2=CHCH2CH2·  600 - 1800   1.01E12   2.01   1.94E05      1
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → CH3CH=C(·)(CH3)  600 - 1800   3.25E12   1.32   2.59E05      1
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → CH3CH2CH=CH·  600 - 1800   5.26E11   1.73   2.54E05      1
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → CH3CH2C(·)=CH2  600 - 1800   2.64E12   1.33   2.62E05      1
  2017LI/KLI7433-7445   CH2=CHCH2CH2· → CH3CH2C(·)=CH2  600 - 1800   1.70E10   2.39   1.76E05      1
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → 2-methylcyclopropyl  600 - 1800   5.90E12   0.64   2.08E05      1
  2017LI/KLI7433-7445   CH2=CHCH2CH2· → Cyclopropylmethyl  600 - 1800   8.14E10   1.11   4.42E04      1
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → 1,2-butadiene + H·  298 - 2000   1.60E14   0.93   2.58E05   1.15E-31  1
  2017LI/KLI7433-7445   CH2=CHCH(·)CH3 → 1,3-Butadiene + H·  298 - 2000   1.15E13   1.95   1.99E05   1.73E-22  1
  2017LI/KLI7433-7445   CH2=CHCH2CH2· → C2H4 + C2H3  298 - 2000   1.58E13   0.99   1.63E05   4.26E-16  1
  2017LI/KLI7433-7445   CH2=CHCH2CH2· → 1,3-Butadiene + H·  298 - 2000   2.32E11   2.28   1.39E05   9.95E-14  1
  2017LI/KLI7433-7445   CH3CH=C(·)(CH3) → 2-butyne + H·  298 - 2000   1.17E13   1.16   1.51E05   3.97E-14  1
  2017LI/KLI7433-7445   CH3CH=C(·)(CH3) → 1,2-butadiene + H·  298 - 2000   5.78E12   1.81   1.63E05   1.62E-16  1
  2017LI/KLI7433-7445   CH3CH=C(·)(CH3) → CH3CCH + ·CH3  298 - 2000   1.26E14   0.93   1.45E05   5.02E-12  1
  2017LI/KLI7433-7445   CH3CH2C(·)=CH2 → 1-butyne + H·  298 - 2000   3.12E13   1.33   1.61E05   2.09E-15  1
  2017LI/KLI7433-7445   CH3CH2C(·)=CH2 → 1,2-butadiene + H·  298 - 2000   2.53E12   1.61   1.56E05   9.92E-16  1
  2017LI/KLI7433-7445   CH3CH2C(·)=CH2 → CH2=C=CH2 + ·CH3  298 - 2000   9.97E12   1.25   1.36E05   1.32E-11  1
  2017LI/KLI7433-7445   CH3CH2CH=CH· → 1-butyne + H·  298 - 2000   1.69E13   1.28   1.52E05   4.12E-14  1
  2017LI/KLI7433-7445   CH3CH2CH=CH· → C2H2 + ·C2H5  298 - 2000   1.30E14   0.77   1.41E05   2.88E-11  1
  2017LI/KLI7433-7445   2-methylcyclopropyl → H· + 3-Methylcyclopropene  298 - 2000   2.21E13   1.29   2.15E05   4.24E-25  1
  2017LI/KLI7433-7445   2-methylcyclopropyl → 1-methylcyclopropene + H·  298 - 2000   1.66E13   1.18   2.07E05   8.94E-24  1
  2017LI/KLI7433-7445   2-methylcyclopropyl → ·CH3 + Cyclopropene  298 - 2000   1.14E14   0.87   1.91E05   3.35E-20  1
  2017LI/KLI7433-7445   Cyclopropylmethyl → Methylenecyclopropane + H·  298 - 2000   3.20E12   1.36   2.03E05   8.82E-24  1
  2017LI/KLI7433-7445   1,3-Butadiene + H· → CH2=CHCH(·)CH3  298 - 2000   2.09E-11   1.54   7076   1.20E-12  2
  2017LI/KLI7433-7445   1,3-Butadiene + H· → CH2=CHCH2CH2·  298 - 2000   8.65E-12   1.60   1.80E04   5.99E-15  2
  2017LI/KLI7433-7445   1,3-Butadiene + H· → H2 + CH2=CHC(·)=CH2  298 - 2000   9.06E-12   2.32   4.84E04   2.99E-20  2
  2017LI/KLI7433-7445   1,3-Butadiene + H· → H2 + CH2=CHCH=CH·  298 - 2000   3.16E-12   2.69   5.84E04   1.80E-22  2
  2017LI/KLI7433-7445   1,3-Butadiene + H· → H2 + CH2=CHCH=CH·  298 - 2000   1.66E-12   2.87   5.52E04   3.45E-22  2
Search returned 28 records.