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Title: Reaction kinetics of hydrogen atom abstraction from isopentanol by the H atom and HO2 center dot radical
Journal: Phys. Chem. Chem. Phys.
Volume: 20
Page(s): 10895 - 10905
Year: 2018
Reference type: Journal article
Squib: 2018PAR/HEU10895-10905
Reaction:
3-methyl-1-butanol + H· → (CH3)2CHCH2CH(OH)· + H2
Reaction order:
2
Temperature:
500 - 2000
K
Rate expression:
1.14x10-12 [cm3/molecule s] (T/298 K)2.31 e-17103 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Different modifies Arrhenius expressions are given for abstraction of chemically equivalent hydrogen atoms from methyl and methylene groups.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 500 | 6.18E-14 |
| 600 | 1.87E-13 |
| 700 | 4.36E-13 |
| 800 | 8.57E-13 |
| 900 | 1.50E-12 |
| 1000 | 2.40E-12 |
| 1100 | 3.61E-12 |
| 1200 | 5.15E-12 |
| 1300 | 7.07E-12 |
| 1400 | 9.40E-12 |
| 1500 | 1.22E-11 |
| 1600 | 1.54E-11 |
| 1700 | 1.91E-11 |
| 1800 | 2.33E-11 |
| 1900 | 2.80E-11 |
| 2000 | 3.33E-11 |