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Chemical Sciences Division

Applied Chemicals and Materials Division

Author(s):   Kaiser, R.L.; Parker, D.SN.; Zhang, F.; Landera, A.; Kislov, V.V.; Mebel, A.M.
Title:   PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene
Journal:   J. Phys. Chem. A
Volume:   116
Page(s):   4248 - 4258
Year:   2012
Reference type:   Journal article
Squib:   2012KAI/PAR4248-4258

Reaction:   1,3-Butadiene + Phenyl → 1,4-Dihydronaphthalene +
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:   Flash photolysis (laser or conventional)
Time resolution:   By end product analysis
Analytical technique:   Mass spectrometry
Comments:   The reactions of the phenyl radical with 1,3-butadiene and D6-1,3-butadiene as well as of the D5-phenyl radical with 2,3-D2-1,3-butadiene and 1,1,4,4-D4-1,3-butadiene were studied under crossed molecular beams conditions at collision energies of about 55 kJ/mol. Experimentally and theoretically, the bicyclic and aromatic 1,4-dihydronaphthalene molecule was identified as a major product of this reaction with the 1-phenyl−1,3-butadiene being a less prominent contributor. Other H + C10H10 product pathways are minor.

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