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Author(s):   Gu, X.B.; Zhang, F.T.; Kaiser, R.I.; Kislov, V.V.; Mebel, A.M.
Title:   Reaction dynamics of the phenyl radical with 1,2-butadiene
Journal:   Chem. Phys. Lett.
Volume:   474
Page(s):   51 - 56
Year:   2009
Reference type:   Journal article
Squib:   2009GU/ZHA51-56

Reaction:   1,2-butadiene + 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 1,2-butadiene was studied under single collision conditions at two collision energies. The crossed beams data were combined with electronic structure calculations. The reaction was found to follow indirect scattering dynamics via an addition of the phenyl radical with its radical center to the sterically favorable C1 atom of the 1,2-butadiene reactant. The initial reaction intermediate decomposed via atomic hydrogen loss to form 1-phenyl-3-methylallene and 1-phenyl-butyne-2 (p2), via tight exit transition states.

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