Theoretical study on the reactions of n-CnH2n+1OH (n = 1–4) with C2H5 radicals: Predicted rate constants and branching ratios

Chemical Physics Letters(2023)

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摘要
•The n-CnH2n+1OH (n = 2-4) + C2H5 reactions take place via H-abstraction channels. The α-H abstraction channel has the lowest barrier energy.•All products from hydrogen abstractions may co-exist at high-temperature conditions.•The optimized geometries of the related species and predicted heats of reaction agree well with available data.
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关键词
c2h5 radicals,reactions,n-cnh
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