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Accessibility information
Author(s):   Wang, E.; Ding, J.; Han, K.
Title:   Reaction between i-C4H3 Radical and Acetylene (C2H2): Is Phenyl (C6H5) the Primary Product?
Journal:   Energy Fuels
Volume:   32
Page(s):   5581 - 5587
Year:   2018
Reference type:   Journal article
Squib:   2018WAN/DIN5581-5587

Reaction:   C2H2 + CH2=C=C=CH· → 1,3-Butadiyne + C2H3
Reaction order:   2
Temperature:   600 - 1200 K
Pressure:  1.01 bar
Rate expression:   3.24x10-8 [cm3/molecule s] (T/298 K)-4.48 e-31174 [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 (30 Torr - 10 atm). The quoted expression is for 1 atm.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
600 2.72E-12
650 3.07E-12
700 3.33E-12
750 3.49E-12
800 3.57E-12
850 3.59E-12
900 3.55E-12
950 3.47E-12
1000 3.36E-12
1050 3.23E-12
1100 3.08E-12
1150 2.93E-12
1200 2.77E-12