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Author(s):   Ess, D.H.; Houk, K.N.
Title:   Activation energies of pericyclic reactions: Performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   9542 - 9553
Year:   2005
Reference type:   Journal article
Squib:   2005ESS/HOU9542-9553

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
    2005ESS/HOU9542-9553   C2H4 + N2O → cy-N=NOCH2CH2                     2
    2005ESS/HOU9542-9553   C2H2 + N2O → cy-N=NOCH=CH                     2
    2005ESS/HOU9542-9553   C2H4 + HN3 → cy-N=NNHCH2CH2                     2
    2005ESS/HOU9542-9553   C2H4 + HN31H-1,2,3-Triazole                     2
    2005ESS/HOU9542-9553   C2H4 + CH2N23H-Pyrazole, 4,5-dihydro-                     2
    2005ESS/HOU9542-9553   C2H2 + CH2N2 → cy-N=N-CH2CH=CH                     2
    2005ESS/HOU9542-9553   C2H4 + HC-N=O → cy-CH=NOCH2CH2                     2
    2005ESS/HOU9542-9553   C2H2 + HC-N=O → Isooxazole                     2
    2005ESS/HOU9542-9553   HCNNH + C2H42-Pyrazoline                     2
    2005ESS/HOU9542-9553   HCNNH + C2H2Pyrazole                     2
    2005ESS/HOU9542-9553   C2H4 + HCNCH22H-Pyrrole, 3,4-dihydro-                     2
    2005ESS/HOU9542-9553   C2H2 + HCNCH2 → cy-CH=NCH2CH=CH                     2
    2005ESS/HOU9542-9553   CH2NHO + C2H4Isoxazolidine                     2
    2005ESS/HOU9542-9553   CH2NHO + C2H2 → cy-CH2NHOCH=CH                     2
    2005ESS/HOU9542-9553   CH2=NH=NH + C2H4Pyrazolidine                     2
    2005ESS/HOU9542-9553   CH2=NH=NH + C2H2 → cy-CH2NHNHCH=CH                     2
    2005ESS/HOU9542-9553   CH2=NH=CH2 + C2H4Pyrrolidine                     2
    2005ESS/HOU9542-9553   CH2=NH=CH2 + C2H21H-Pyrrole, 2,5-dihydro-                     2
    2005ESS/HOU9542-9553   Cyclobutene1,3-Butadiene                     1
    2005ESS/HOU9542-9553   1,3,5-Hexatriene1,3-Cyclohexadiene                     1
    2005ESS/HOU9542-9553   Methyl, 1,2-phenylenebis-Benzocyclobutene                     1
    2005ESS/HOU9542-9553   (Z)-CH2=CHCH=CHCH3(Z)-CH2=CHCH=CHCH3                     1
    2005ESS/HOU9542-9553   CyclopentadieneCyclopentadiene                     1
    2005ESS/HOU9542-9553   1,5-Hexadiene1,5-Hexadiene                     1
    2005ESS/HOU9542-9553   C2H4 + 1,3-ButadieneCyclohexene                     2
    2005ESS/HOU9542-9553   C2H4 + CyclopentadieneBicyclo[2.2.1]hept-2-ene                     2
    2005ESS/HOU9542-9553   Cyclopentadiene + Cyclopentadiene4,7-Methano-1H-indene, 3a,4,7,7a-tetrahydro-, (3aα,4α,7α,7aα)-                     2
    2005ESS/HOU9542-9553   Tetracyclo[6.1.0.02,4.05,7]nonane(1α,2α,4α,5β,7β,8α)-cis,cis,cis-Cyclononatriene                     1
    2005ESS/HOU9542-9553   tetra-cyclo-C12H181,5,9-Cyclododecatriene                     1

Search returned 29 records.