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Accessibility information
Author(s):   Ghildina, A.R.; Oleinikov, A.D.; Azyazov, V.N.; Mebel, A.M.
Title:   Reaction mechanism, rate constants, and product yields for unimolecular and H-assisted decomposition of 2,4-cyclopentadienone and oxidation of cyclopentadienyl with atomic oxygen
Journal:   Combust. Flame
Volume:   183
Page(s):   181 - 193
Year:   2017
Reference type:   Journal article
Squib:   2017GHI/OLE181-193

Reaction:   2,4-cyclopentadien-3-oxy → CO + CH2=CHCH=CH·
Reaction order:   1
Temperature:   500 - 2500 K
Pressure:  1.01 bar
Rate expression:   1.79x1028 [s-1] (T/298 K)-14.74 e-312587 [J/mole]/RT
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure dependent
Comments:   Reaction potential energy surface was studied using quantum chemistry and reaction channels were analyzed. Rate constants were calculated over wide ranges of temperatures and pressures using transition state theory, RRKM, and master equation. Modified Arrhenius expressions are presented for individual pressures (0.01 - 100 atm). The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
500 1.93E-8
600 3.64E-4
700 2.90E-1
800 3.33E1
900 1.09E3
1000 1.50E4
1100 1.12E5
1200 5.37E5
1300 1.84E6
1400 4.86E6
1500 1.05E7
1600 1.95E7
1700 3.18E7
1800 4.68E7
1900 6.33E7
2000 7.99E7
2100 9.53E7
2200 1.08E8
2300 1.18E8
2400 1.25E8
2500 1.28E8