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Author(s):   Chambreau, S.D; Lemieux, J.; Wang, L.M.; Zhang, J.S.
Title:   Mechanistic studies of the pyrolysis of 1,3-butadiene, 1,3-butadiene-1,1,4,4-d4,1,2-butadiene, and 2-butyne by supersonic jet/photoionization mass spectrometry
Journal:   J. Phys. Chem. A
Volume:   109
Page(s):   2190 - 2196
Year:   2005
Reference type:   Journal article
Squib:   2005CHA/LEM2190-2196

Reaction:   1,3-Butadiene → Products
Reaction order:   1
Rate expression:   no rate data available
Category:  Experiment
Data type:   Mechanistic information only
Pressure dependence:   None reported
Experimental procedure:   Other
Excitation technique:   Thermal
Time resolution:   By end product analysis
Analytical technique:   Mass spectrometry
Comments:   Thermal decomposition of 1,3-butadiene, 1,3-butadiene-1,1,4,4-d4, 1,2-butadiene, and 2-butyne at temperatures up to 1520 K was carried out by flash pyrolysis. Products of reaction after 20us were isolated by supersonic expansion and detected by single-photon (118 nm) vacuum-ultraviolet time-of-flight mass spectrometry (VUV-TOFMS). Directly detected products were CH3 and C3H3, as well as C3H4, C4H4, and C4H5. In conjunction with literature data on the potential energy surface, these results were used to make deductions regarding the reaction mechanism. It is concluded that the primary initial radical production channel in 1,3-butadiene pyrolysis is isomerization of 1,3-butadiene to 1,2-butadiene and subsequent C-C bond fission of 1,2-butadiene to produce CH3 and C3H3 (propargyl).

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