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Title: Isopropylcyclopropane plus OH gas phase reaction: A quantum chemistry plus CVT/SCT approach
Journal: J. Phys. Chem. A
Volume: 110
Page(s): 1917 - 1924
Year: 2006
Reference type: Journal article
Squib: 2006GAL/CRU1917-1924
Reaction:
·OH + Cyclopropane,(1-methylethyl)- → Products + H2O
Reaction order:
2
Temperature:
260 - 350
K
Rate expression:
6.77x1013 [cm3/molecule s] e3598 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction. This expression is given for the sum of four different reaction channels.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 260 | 3.58E14 |
| 275 | 3.27E14 |
| 300 | 2.86E14 |
| 325 | 2.56E14 |
| 350 | 2.33E14 |