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- W2007384805 abstract "The kinetics for the gas-phase reaction of phenyl radicals with allene has been measured by cavity ring-down spectrometry (CRDS), and the mechanism and initial product branching have been elucidated with the help of quantum-chemical calculations. The absolute rate constant measured by the CRDS technique can be expressed by the following Arrhenius equation: kallene (T = 301 − 421 K) = (4.07 ± 0.38) × 1011 exp[−(1865 ± 85)/T] cm3 mol-1 s-1. Theoretical calculations, employing high level G2M energetic and IRCMax(RCCSD(T)//B3LYP-DFT) molecular parameters, indicate that under our experimental conditions the most preferable reaction channel is the addition of phenyl radicals to the terminal carbon atoms in allene. Predicted total rate constants agree with the experimental values within 40%. Calculated total and branching rate constants are provided for high-T kinetic modeling." @default.
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- W2007384805 date "2007-04-14" @default.
- W2007384805 modified "2023-10-18" @default.
- W2007384805 title "Experimental and Computational Studies of the Phenyl Radical Reaction with Allene" @default.
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- W2007384805 doi "https://doi.org/10.1021/jp0708502" @default.
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