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Title: Theoretical Studies on the Mechanisms and Dynamics of OH Radical with (CH3)(3)COOH and (CH3)(2)CHOOH
Journal: J. Phys. Chem. A
Volume: 116
Page(s): 10647 - 10655
Year: 2012
Reference type: Journal article
Squib: 2012REN/ZHA10647-10655
Reaction:
(CH3)2CHOOH + ·OH → (CH3)2CHO2 + H2O
Reaction order:
2
Temperature:
200 - 2000
K
Rate expression:
1.45x10-13 [cm3/molecule s] (T/298 K)2.47 e6650 [J/mole]/RT
Category: Theory
Data type:
Transition state theory
Pressure dependence:
Rate constant is pressure independent
Comments:
Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using variational transition state theory with tunneling correction.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [cm3/molecule s] |
|---|---|
| 200 | 2.95E-12 |
| 300 | 2.12E-12 |
| 400 | 2.21E-12 |
| 500 | 2.57E-12 |
| 600 | 3.09E-12 |
| 700 | 3.74E-12 |
| 800 | 4.51E-12 |
| 900 | 5.40E-12 |
| 1000 | 6.41E-12 |
| 1100 | 7.54E-12 |
| 1200 | 8.80E-12 |
| 1300 | 1.02E-11 |
| 1400 | 1.17E-11 |
| 1500 | 1.34E-11 |
| 1600 | 1.52E-11 |
| 1700 | 1.71E-11 |
| 1800 | 1.92E-11 |
| 1900 | 2.14E-11 |
| 2000 | 2.38E-11 |