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Author(s):   Vereecken, L.; Peeters, J.; Bettinger, H.F.; Kaiser, R.I.; Schleyer, P.v.R.; Schaefer, H.F., III
Title:   Reaction of Phenyl Radicals with Propyne
Journal:   J. Am. Chem. Soc.
Volume:   124
Page(s):   2781 - 2789
Year:   2002
Reference type:   Journal article
Squib:   2002VER/PEE2781-2789

Reaction:   CH3CCH + Phenyl → Products
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Mechanistic information only
Comments:   RRKM-Master equation on PES from previous work used to guide selection of pathways, derived mainly from B3LYP-DFT/6-311+G(d,p) with some energies at higher levels (UHF-QCISD(T), UHF-CCSD(T), RHF-RCCSD(T), and G2(B3LYP/MP2) and G2(B3LYP/MP2/CC)), thermochemistry and barriers only reported, major product of low temperature reaction is found to be indene + H

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