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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:
(CH3)2CHCH2CH=CH2 + ·OH → (CH3)2CHCH2CH(·)CH2OH
Reaction order:
2
Temperature:
298 - 3000
K
Rate expression:
2.67x10-13 [cm3/molecule s] (T/298 K)1.38 e9163 [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 | 1.08E-11 |
| 300 | 1.06E-11 |
| 400 | 6.31E-12 |
| 500 | 4.95E-12 |
| 600 | 4.41E-12 |
| 700 | 4.20E-12 |
| 800 | 4.14E-12 |
| 900 | 4.18E-12 |
| 1000 | 4.28E-12 |
| 1100 | 4.42E-12 |
| 1200 | 4.58E-12 |
| 1300 | 4.77E-12 |
| 1400 | 4.97E-12 |
| 1500 | 5.19E-12 |
| 1600 | 5.42E-12 |
| 1700 | 5.65E-12 |
| 1800 | 5.90E-12 |
| 1900 | 6.16E-12 |
| 2000 | 6.42E-12 |
| 2100 | 6.69E-12 |
| 2200 | 6.97E-12 |
| 2300 | 7.25E-12 |
| 2400 | 7.53E-12 |
| 2500 | 7.82E-12 |
| 2600 | 8.12E-12 |
| 2700 | 8.42E-12 |
| 2800 | 8.73E-12 |
| 2900 | 9.04E-12 |
| 3000 | 9.35E-12 |