NIST Chemical Kinetics Database

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:   1-C₅H₁₀ + ·OH → CH₃CH₂CH₂CH(·)CH₂OH
Reaction order:   2
Temperature:   298 - 3000 K
Rate expression:   6.61x10^-13 [cm³/molecule s] (T/298 K)^1.16 e^{12050 [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.

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Rate constant values calculated from the Arrhenius expression:

T (K)	k(T) [cm³/molecule s]
298	8.56E-11
300	8.35E-11
400	3.49E-11
500	2.19E-11
600	1.67E-11
700	1.41E-11
800	1.27E-11
900	1.19E-11
1000	1.15E-11
1100	1.12E-11
1200	1.11E-11
1300	1.11E-11
1400	1.12E-11
1500	1.13E-11
1600	1.15E-11
1700	1.17E-11
1800	1.19E-11
1900	1.22E-11
2000	1.24E-11
2100	1.27E-11
2200	1.30E-11
2300	1.33E-11
2400	1.36E-11
2500	1.39E-11
2600	1.42E-11
2700	1.46E-11
2800	1.49E-11
2900	1.53E-11
3000	1.56E-11