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Author(s):   Somnitz, H.;Zellner, R.
Title:   Kinetics and dynamics of multi-channel unimolecular reactions of alkoxyl radicals over an extended range of temperature and pressure. A combined quantum chemical/RRKM dynamical study
Journal:   Z. Phys. Chem.
Volume:   220
Page(s):   1029 - 1048
Year:   2006
Reference type:   Journal article
Squib:   2006SOM/ZEL1029-1048

Reaction:   2-pentoxy radical → CH3CH2CH2CHO + ·CH3
Reaction order:   1
Temperature:   200 - 1500 K
Pressure:  1.01 bar
Rate expression:   9.78x1012 [s-1] (T/298 K)-3.73 e-64700 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition RRKM and master equation analysis. Rate constants were calculated for wide ranges of temperatures and pressures.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 5.48E-4
300 5.18E1
400 1.16E4
500 2.47E5
600 1.68E6
700 6.01E6
800 1.47E7
900 2.79E7
1000 4.46E7
1100 6.35E7
1200 8.27E7
1300 1.01E8
1400 1.18E8
1500 1.32E8