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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:   cis-CH2CH2CH2CH2CH2Cyclopentane
Reaction order:   1
Temperature:   600 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.79x1011 [s-1] (T/298 K)0.21 e-7113 [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 4.97E10
700 6.29E10
800 7.53E10
900 8.69E10
1000 9.77E10
1100 1.08E11
1200 1.17E11
1300 1.26E11
1400 1.34E11
1500 1.41E11
1600 1.48E11
1700 1.55E11
1800 1.61E11
1900 1.67E11
2000 1.73E11