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Gu, X.B.; Zhang, F.T.; Kaiser, R.I.; Kislov, V.V.; Mebel, A.M.
Reaction dynamics of the phenyl radical with 1,2-butadiene
Chem. Phys. Lett.
51 - 56
1,2-butadiene + Phenyl → H· + 2-Butynylbenzene
no rate data available
Mechanistic information only
By end product analysis
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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