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Accessibility information
Author(s):   Sirjean, B.;Glaude, P.A.;Ruiz-Lopez, M.F.;Fournet, R.
Title:   Detailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   12693 - 12704
Year:   2006
Reference type:   Journal article
Squib:   2006SIR/GLA12693-12704

Reaction:   CH2CH2CH2CH21,3-Butadiene + H2
Reaction order:   1
Temperature:   600 - 2000 K
Pressure:  1.01 bar
Rate expression:   4.37x109 [s-1] (T/298 K)2.99 e-157360 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   None reported
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
600 7.11E-4
700 1.02E-1
800 4.48E0
900 8.82E1
1000 9.91E2
1100 7.36E3
1200 4.01E4
1300 1.71E5
1400 6.05E5
1500 1.83E6
1600 4.89E6
1700 1.18E7
1800 2.59E7
1900 5.30E7
2000 1.02E8