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Title: Ab initio group contribution method for activation energies for radical additions
Journal: AICHE J.
Volume: 50
Page(s): 426 - 444
Year: 2004
Reference type: Journal article
Squib: 2004SAE/REY426-444
Reaction:
C6H5C(CH3)2CH2· → 2-Phenylpropene + ·CH3
Reaction order:
1
Temperature:
298
K
Rate expression:
0.0 [s-1] e-123100 [J/mole]/RT
Category: Theory
Data type:
Estimated: thermochemical, kinetic, or other
Comments:
1) Estimated value.
2) Activation energies for 67 hydrocarbon radical addition and «beta»-scission reactions are calculated with the CBS-QB3 ab initio method. An extension of Bensons group additivity method to activation energies is introduced.
2) Activation energies for 0 K and 1000 K are also listed. Partition function data are not provided and the temperature adjustments used partition functions that treat internal rotations as rigid rotor/harmonic oscillators.
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