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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:  Theory
Data type:   Ab initio
Comments:   Reaction potential energy surface was studied using quantum chemistry and product channels were analyzed. No thermal rate constant values were calculated. With support from molecular beams experiments, the results of the study indicate that the bicyclic and aromatic 1,4-dihydronaphthalene molecule is the 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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