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 Author(s):   Fascella, S.; Cavallotti, C.; Rota, R.; Carra, S.
Title:   Quantum chemistry investigation of key reactions involved in the formation of naphthalene and indene
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   3829 - 3843
Year:   2004
Comments:   Rate expressions based on ab inito transition states using G2MP2//B3LYP/6-31G(d,p) method. Also computed B3LYP/6-31G(d,p) energies (not as good). Rate expressions computed using conventional transition state theory or QRRK methods. Treated hindered rotors. All rate expressions abstracted from paper, including those using different assumptions for stabilization of C10H11 intermediates. See paper for more discussion.
Reference type:   Journal article
Squib:   2004FAS/CAV3829-3843

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

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Plot   Squib   Reaction   Temp [K]   A   n   Ea [J/mole]   k(298.00 K)   Order
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   2.49E-12              2
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → 1,3-Butadiene + Phenyl  500 - 2500   2.79E15   -1.00   2.05E05      1
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → 1-Phenylbut-3-en-2-yl  500 - 2500   3.10E10       1.88E05      1
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → 1-Phenylbut-3-en-2-yl  500 - 2500   1.50E12       1.08E05      1
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   4.60E10       1.03E05      1
  2004FAS/CAV3829-3843   1,4,4a,8a-Tetrahydronaphthalen-4a-yl → 1-Phenylbut-3-en-2-yl  500 - 2500   1.70E12       8.66E04      1
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → 2,3-Dihydro-1-methylinden-2-yl  500 - 2500   4.00E12       1.04E05      1
  2004FAS/CAV3829-3843   2,3-Dihydro-1-methylinden-2-yl → 1-Phenylbut-3-en-2-yl  500 - 2500   1.60E12       2.16E05      1
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   2.40E12       1.96E05      1
  2004FAS/CAV3829-3843   H· + 1-Phenyl-1,3-butadiene(E) → 1-Phenylbut-3-en-2-yl  500 - 2500   8.63E-12       3.68E04      2
  2004FAS/CAV3829-3843   1,4,4a,8a-Tetrahydronaphthalen-4a-yl → 1,4-Dihydronaphthalene + H·  500 - 2500   7.80E12       1.33E05      1
  2004FAS/CAV3829-3843   1,4-Dihydronaphthalene + H· → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   5.81E-12       3.72E04      2
  2004FAS/CAV3829-3843   2,3-Dihydro-1-methylinden-2-yl → Indene + ·CH3  500 - 2500   5.00E13       1.32E05      1
  2004FAS/CAV3829-3843   Indene + ·CH3 → 2,3-Dihydro-1-methylinden-2-yl  500 - 2500   3.32E-13       5.06E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → Indene + ·CH3  500 - 2500   1.20E-14   -1.35   2.16E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene + H·  500 - 2500   9.97E-11   -4.01   4929      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   5.57E-13   -1.00   2.80E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → Indene + ·CH3  500 - 2500   1.20E-14   -1.35   2.16E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene + H·  500 - 2500   9.97E-11   -4.01   4929      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   5.57E-13   -1.00   2.80E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → Indene + ·CH3  500 - 2500   5.84E-08   -6.65   1.07E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene + H·  500 - 2500   4.61E-05   -8.43   8.01E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   3.39E-10   -3.23   6.17E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   8.31E-05   -12.57   1.04E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   3.01   -15.78   8.22E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → Indene  500 - 2500   8.78E-12   -3.79   5.24E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene  500 - 2500   4.54E-08   -6.29   3.51E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenyl-1,3-butadiene(E)  500 - 2500   1.91E-11   -2.36   4.49E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   2.54E-10   -10.07   4.76E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   2.48E-04   -14.52   4.13E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → Indene + ·CH3  500 - 2500   3.03E-10   -3.33   1.28E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene + H·  500 - 2500   1.32E-05   -6.79   1.21E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   7.58E-10   -2.32   1.07E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   3.02E-06   -10.04   1.35E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   0.02   -12.46   1.14E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   4.82E-03   -10.20   6.91E04      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → Indene + ·CH3  500 - 2500   8.79E-07   -7.71   1.19E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene + H·  500 - 2500   2.82E-03   -9.89   1.05E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   4.91E-06   -6.64   1.14E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   9.84E-06   -13.47   1.16E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   0.71   -16.72   1.07E05      2
  2004FAS/CAV3829-3843   1,3-Butadiene + Phenyl → 1-Phenylbut-3-en-2-yl  500 - 2500   135   -16.85   9.75E04      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl)  500 - 2500   2.16E-13       2.68E04      2
  2004FAS/CAV3829-3843   2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl) → Benzene + CH2=CHCH=CH·  500 - 2500   6.04E13   -1.00   1.32E05      1
  2004FAS/CAV3829-3843   2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl) → 1-Phenylbut-3-en-2-yl  500 - 2500   1.60E12       1.25E05      1
  2004FAS/CAV3829-3843   1-Phenylbut-3-en-2-yl → 2,4-cyclohexadien-1-yl, 6-(1,3-butadienyl)  500 - 2500   1.10E12       2.20E05      1
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → Indene + ·CH3  500 - 2500   1.90E-15   0.63   1.87E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4-Dihydronaphthalene + H·  500 - 2500   5.98E-15   0.71   1.31E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   8.83E-14   0.98   1.95E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → Indene + ·CH3  500 - 2500   1.90E-15   0.63   1.87E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4-Dihydronaphthalene + H·  500 - 2500   5.98E-15   0.71   1.31E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   8.83E-14   0.98   1.95E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → Indene + ·CH3  500 - 2500   1.11E-08   -4.92   2.70E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4-Dihydronaphthalene + H·  500 - 2500   3.72E-09   -3.90   2.03E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   8.83E-14   0.98   1.95E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   1.49E-08   -7.86   1.49E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1-Phenylbut-3-en-2-yl  500 - 2500   9.71E-46   -10.36   2.53E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → Indene + ·CH3  500 - 2500   1.11E-13   -0.92   2.05E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4-Dihydronaphthalene + H·  500 - 2500   1.07E-12   -1.29   1.53E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   8.83E-14   0.98   1.95E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   9.62E-09   -10.20   1.40E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1-Phenylbut-3-en-2-yl  500 - 2500   4.21E-15   -5.01   1.62E04      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → Indene + ·CH3  500 - 2500   1.49E-08   -5.03   2.72E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4-Dihydronaphthalene + H·  500 - 2500   7.55E-09   -4.18   2.07E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   1.74E-17   -0.80   1.97E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   5.47E-08   -8.40   1.57E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1-Phenylbut-3-en-2-yl  500 - 2500   4.91E-06   -10.52   2.56E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1-Phenylbut-3-en-2-yl  500 - 2500   4.05E-14   -2.39   2.11E04      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → Indene + ·CH3  500 - 2500   1.11E-13   -0.92   2.05E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4-Dihydronaphthalene + H·  500 - 2500   1.20E-12   -1.31   1.53E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → H· + 1-Phenyl-1,3-butadiene(E)  500 - 2500   8.34E-14   0.97   1.95E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1,4,4a,8a-Tetrahydronaphthalen-4a-yl  500 - 2500   9.62E-09   -10.20   1.40E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1-Phenylbut-3-en-2-yl  500 - 2500   4.21E-15   -5.01   1.63E05      2
  2004FAS/CAV3829-3843   Benzene + CH2=CHCH=CH· → 1-Phenylbut-3-en-2-yl  500 - 2500   6.20E-18   -0.86   -192      2
Search returned 74 records.