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Author(s):   Hoyermann, K.; Nothdurft, J.; Olzmann, M.; Wehmeyer, J.; Zeuch, T.
Title:   Formation and decomposition of chemically activated cyclopentoxy radicals from the c-C5H9+O reaction
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   3165 - 3173
Year:   2006
Reference type:   Journal article
Squib:   2006HOY/NOT3165-3173

Reaction:   cyclopentyloxy → (·)CH2(CH2)3CHO
Reaction order:   1
Temperature:   298 K
Rate expression:   1.32x1013 [s-1] e-35000 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   A theoretical analysis of the chemically activated decomposition of c-C5H9O was performed with energies of intermediates and transition states calculated at the G2(MP2) level of theory. Channel branching is discussed in terms of statistical unimolecular rate theory based on molecular properties and thermochemical data from quantum chemical calculations. Arrhenius parameters and thermodynamic data are derived and are in fair agreement with the experimental results.

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