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Title: A quantum chemistry study of the formation of PAH and soot precursors through butadiene reactions
Journal: Combust. Sci. Technol.
Volume: 176
Page(s): 705 - 720
Year: 2004
Reference type: Journal article
Squib: 2004CAV/FAS705-720
Reaction:
4-Phenylbut-2-enyl → 1,3-Butadiene + Phenyl
Reaction order:
1
Temperature:
500 - 1700
K
Pressure: 1.01 bar
Rate expression:
1.38x1017 [s-1] (T/298 K)-1.00 e-192213 [J/mole]/RT
Category: Theory
Data type:
Ab initio
Pressure dependence:
Rate constant is pressure dependent
Comments:
Rate expressions derived from density functional theory (DFT) quantum calculations of transition states, and reactants and products. Transition state theory and QRRK methods were used to provide rate expressions bases on the calculated transition states. The geometries and energies of the molecules and transition states were calculated at the B3LYP/6-31G(d,p) level.
View full bibliographic record.
Rate constant values calculated from the Arrhenius expression:
| T (K) | k(T) [s-1] |
|---|---|
| 500 | 6.84E-4 |
| 600 | 1.27E0 |
| 700 | 2.67E2 |
| 800 | 1.45E4 |
| 900 | 3.19E5 |
| 1000 | 3.75E6 |
| 1100 | 2.79E7 |
| 1200 | 1.47E8 |
| 1300 | 5.98E8 |
| 1400 | 1.98E9 |
| 1500 | 5.55E9 |
| 1600 | 1.36E10 |
| 1700 | 3.00E10 |