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Author(s):   Kaiser, R.I.; Zhang, F.T.; Gu, X.B.; Kislov, V.V.; Mebel, A.M.
Title:   Reaction dynamics of the phenyl radical (C6H5) with 1-butyne (HCCC2H5) and 2-butyne (CH3CCCH3)
Journal:   Chem. Phys. Lett.
Volume:   481
Page(s):   46 - 53
Year:   2009
Reference type:   Journal article
Squib:   2009KAI/ZHA46-53

Reaction:   1-butyne + PhenylBenzene,1,2-butadienyl- +
Reaction order:   2
Rate expression:   no rate data available
Category:  Experiment
Data type:   Mechanistic information only
Pressure dependence:   None reported
Experimental procedure:   Molecular beam
Excitation technique:   Thermal
Time resolution:   By end product analysis
Analytical technique:   Mass spectrometry
Comments:   The crossed beams reaction of the phenyl radical with 1-butyne was studied under single collision conditions. The crossed beams data were combined with electronic structure calculations. The reaction was found to follow indirect scattering dynamics and is initiated by additions of the phenyl radical with its radical center to the acetylenic carbon atoms. The reaction intermediates fragmented through the ejection of hydrogen atoms yielding 1-phenyl-3-methylallene and 1-phenyl-1-butyne.

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