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Author(s):   Mebel, A.M.; Landera, A.; Kaiser, R.I.
Title:   Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   901 - 926
Year:   2017
Reference type:   Journal article
Squib:   2017MEB/LAN901-926

Reaction:   4-Phenylbut-3-ene-1-yne + Vinylacetylene + Phenyl
Reaction order:   2
Temperature:   500 - 2500 K
Rate expression:   3.64x10-13 [cm3/molecule s] (T/298 K)4.84 e-97111 [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 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 (30 Torr - 100 atm). The quoted expression is for the high-pressure limit.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
500 3.19E-22
600 3.78E-20
700 1.29E-18
800 1.98E-17
900 1.77E-16
1000 1.08E-15
1100 4.95E-15
1200 1.83E-14
1300 5.69E-14
1400 1.55E-13
1500 3.77E-13
1600 8.38E-13
1700 1.73E-12
1800 3.34E-12
1900 6.10E-12
2000 1.06E-11
2100 1.78E-11
2200 2.87E-11
2300 4.48E-11
2400 6.80E-11
2500 1.01E-10