Experimental and computational studies of the phenyl radical reaction with allene

J. Park*, I. V. Tokmakov, Ming-Chang Lin

*此作品的通信作者

    研究成果: Article同行評審

    12 引文 斯高帕斯(Scopus)

    摘要

    The kinetics for the gas-phase reaction of phenyl radicals with aliene 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: k allene (T = 301 - 421 K) = (4.07 ± 0.38) × 10 11 exp[-(1865 ± 85)/T] cm 3 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 aliene. Predicted total rate constants agree with the experimental values within 40%. Calculated total and branching rate constants are provided for high-T kinetic modeling.

    原文English
    頁(從 - 到)6881-6889
    頁數9
    期刊Journal of Physical Chemistry A
    111
    發行號29
    DOIs
    出版狀態Published - 26 七月 2007

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