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Accessibility information
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
Rate expression:   1.01x1014 [s-1] e-66300 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
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.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
200 4.89E-4
300 2.89E2
400 2.22E5
500 1.20E7
600 1.71E8
700 1.14E9
800 4.74E9
900 1.43E10
1000 3.48E10
1100 7.18E10
1200 1.31E11
1300 2.19E11
1400 3.39E11
1500 4.96E11