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Title: A VUV photoionization study of the multichannel reaction of phenyl radicals with 1,3-butadiene under combustion relevant conditions
Journal: Phys. Chem. Chem. Phys.
Volume: 15
Page(s): 341 - 347
Year: 2013
Reference type: Journal article
Squib: 2013GOL/AHM341-347
Reaction:
1,2-butadiene + Phenyl → ·CH3 + Phenylallene
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
Reaction potential energy surface was studied using quantum chemistry and product channels were analyzed. No rate constant values were calculated. The results were used to rationalize the results of an experimental study where phenyl radicals were mixed to a flow of 1,3-butadiene and final products of the sequuence of ensuing reactions were detected using VAU photoionization mass spectrometry at 873 K.
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