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 Author(s):   Comandini, A.; Brezinsky, K.
Title:   Theoretical Study of the Formation of Naphthalene from the Radical/pi-Bond Addition between Single-Ring Aromatic Hydrocarbons
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   5547 - 5559
Year:   2011
Reference type:   Journal article
Squib:   2011COM/BRE5547-5559

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
  2011COM/BRE5547-5559   o-C6H4 + Benzene → Benzobarrelene  1000 - 2000   1.71E-14   2.53   2.48E04      2
  2011COM/BRE5547-5559   Benzobarrelene → C2H2 + Naphthalene  1000 - 2000   4.33E14   -0.10   2.29E05      1
    2011COM/BRE5547-5559   o-C6H4 + Benzene → Adduct                     2
    2011COM/BRE5547-5559   3o-C6H4 + Benzene → Adduct                     2
    2011COM/BRE5547-5559   3o-C6H4 + Benzene → Phenyl + Phenyl                     2
    2011COM/BRE5547-5559   3o-C6H4 + Benzene → Biphenyl                     2
    2011COM/BRE5547-5559   3o-C6H4 + Benzene → [1,1'-Biphenyl]-2-yl + H·                     2
    2011COM/BRE5547-5559   Benzene + Phenyl → Benzobarrelene + H·                     2
    2011COM/BRE5547-5559   Benzene + Phenyl → Biphenyl + H·                     2
    2011COM/BRE5547-5559   Benzene + Phenyl → Adduct                     2
    2011COM/BRE5547-5559   Phenyl + Phenyl → Adduct                     2
    2011COM/BRE5547-5559   Phenyl + Phenyl → C2H2 + Naphthalene                     2
    2011COM/BRE5547-5559   Phenyl + Phenyl → benzobicyclo-[2,2,2]octatrienyl radical + H·                     2
    2011COM/BRE5547-5559   benzobicyclo-[2,2,2]octatrienyl radical → naphthyl vinyl radical                     1
    2011COM/BRE5547-5559   benzobicyclo-[2,2,2]octatrienyl radical → C2H2 + 1-Naphthalenyl                     1
    2011COM/BRE5547-5559   Phenyl + Phenyl → [1,1'-Biphenyl]-4-yl + H·                     2
    2011COM/BRE5547-5559   Phenyl + Phenyl → Biphenyl                     2
Search returned 17 records.