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Author(s):   Lifshitz, A.; Tamburu, C.; Suslensky, A.; Dubnikova, F.
Title:   Thermal reactions of benzoxazole. Single pulse shock tube experiments and quantum chemical calculations
Journal:   J. Phys. Chem. A
Volume:   110
Page(s):   4607 - 4613
Year:   2006
Reference type:   Journal article
Squib:   2006LIF/TAM4607-4613

Reaction:   1,3-cyclopentadiene-2-carbonitrile → Cyclopentadienecarbonitrile
Reaction order:   1
Temperature:   1000 - 1350 K
Pressure:  1.81E14 bar
Rate expression:   2.8x1013 [s-1] e-116483 [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 and master equation analysis. Rate constanst are reported for the conditions of the accompanying experimental shock tube study.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
1000 2.31E7
1025 3.25E7
1050 4.49E7
1075 6.13E7
1100 8.24E7
1125 1.09E8
1150 1.43E8
1175 1.86E8
1200 2.38E8
1225 3.02E8
1250 3.80E8
1275 4.73E8
1300 5.85E8
1325 7.17E8
1350 8.72E8