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Author(s):   Wang, K.; Villano, S. M.; Dean, A. M.
Title:   Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions
Journal:   J. Phys. Chem. A
Volume:   119
Page(s):   7205 - 7221
Year:   2015
Reference type:   Journal article
Squib:   2015WAN/VIL7205-7221

Reaction:   CH2=CHCH2CH2·Cyclobutyl
Reaction order:   1
Temperature:   500 - 1500 K
Rate expression:   3.1x1010 [s-1] (T/298 K)1.08 e-127194 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 2.80E-3
600 5.58E-1
700 2.52E1
800 4.47E2
900 4.25E3
1000 2.60E4
1100 1.16E5
1200 4.06E5
1300 1.18E6
1400 2.96E6
1500 6.62E6