NIST Chemical Kinetics Database

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-CH₂CH₂CH₂CH₂CH₂ → Cyclopentane
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.

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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