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Author(s):   Xiao, F.; Sun, X.; Li, Z.; Li, X.
Title:   Theoretical Study of Radical-Molecule Reactions with Negative Activation Energies in Combustion: Hydroxyl Radical Addition to Alkenes
Journal:   ACS Omega
Volume:   5
Page(s):   12777 - 12788
Year:   2020
Reference type:   Journal article
Squib:   2020XIA/SUN12777-12788

Reaction:   ·OH + (Z)-2-C6H12 → CH3CH2CH2CH(·)CH(CH3)OH
Reaction order:   2
Temperature:   298 - 3000 K
Rate expression:   2.54x10-14 [cm3/molecule s] (T/298 K)2.97 e14393 [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.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
298 8.47E-12
300 8.32E-12
400 4.62E-12
500 3.77E-12
600 3.64E-12
700 3.81E-12
800 4.16E-12
900 4.64E-12
1000 5.23E-12
1100 5.93E-12
1200 6.74E-12
1300 7.65E-12
1400 8.67E-12
1500 9.80E-12
1600 1.10E-11
1700 1.24E-11
1800 1.39E-11
1900 1.55E-11
2000 1.73E-11
2100 1.91E-11
2200 2.12E-11
2300 2.33E-11
2400 2.57E-11
2500 2.82E-11
2600 3.08E-11
2700 3.36E-11
2800 3.66E-11
2900 3.98E-11
3000 4.31E-11