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Accessibility information
Author(s):   Cavallotti, C.; Fascella, S.; Rota, R.; Carra, S.
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:   2,3-Dihydro-1-methylinden-2-yl → Indene + ·CH3
Reaction order:   1
Temperature:   500 - 1700 K
Pressure:  1.01 bar
Rate expression:   1.45x1013 [s-1] e-117278 [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 8.12E0
600 8.95E2
700 2.57E4
800 3.19E5
900 2.26E6
1000 1.09E7
1100 3.91E7
1200 1.14E8
1300 2.81E8
1400 6.11E8
1500 1.20E9
1600 2.15E9
1700 3.61E9