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Author(s):   Baptista, L.; Pfeifer, R.; da Silva, E.C.; Arbilla, G.
Title:   Kinetics and Thermodynamics of Limonene Ozonolysis
Journal:   J. Phys. Chem. A
Volume:   115
Page(s):   10911 - 10919
Year:   2011
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2011BAP/PFE10911-10919

Reaction:   d-Limonene + O3 → Adduct
Reaction order:   2
Temperature:   260 - 350 K
Rate expression:   1.8x10-17 [cm3/molecule s] e-7070 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface (PES) was studied using quantum chemistry and rate constants were calculated using variational transition state theory. Different methods used for PES calculations resulted in different Arrhenius expressions. The quoted expression was obtained using the BHandHLYP/aug-cc-pvdz PES.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
260 6.84E-19
275 8.17E-19
300 1.06E-18
325 1.32E-18
350 1.59E-18