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©NIST, 2013
Accessibility information
Author(s):   da Silva, G.
Title:   Mystery of 1-Vinylpropargyl Formation from Acetylene Addition to the Propargyl Radical: An Open-and-Shut Case
Journal:   J. Phys. Chem. A
Volume:   121
Page(s):   2086 - 2095
Year:   2017
Reference type:   Journal article
Squib:   2017DAS2086-2095

Reaction:   C2H2 + CH2C≡CH → HC≡CCH=CHCH2·
Reaction order:   2
Temperature:   300 - 2000 K
Pressure:  1.01 bar
Rate expression:   1.46x10-4 [cm3/molecule s] (T/298 K)-10.30 e-107110 [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 for individual reaction channels are presented for selected pressures. 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]
300 3.05E-23
400 7.25E-20
500 4.57E-18
600 5.11E-17
700 2.25E-16
800 5.66E-16
900 1.01E-15
1000 1.42E-15
1100 1.72E-15
1200 1.86E-15
1300 1.87E-15
1400 1.77E-15
1500 1.60E-15
1600 1.41E-15
1700 1.21E-15
1800 1.03E-15
1900 8.56E-16
2000 7.09E-16