Abstract
The mechanisms of the reactions of n-CnH2n+1OH (n = 1–4) with C2H5 radical have been investigated by both CCSD(T) and B3LYP methods. Our results show that the reactions can occur via H-abstraction channels with energy barriers of 11.9–16.7 kcal/mol. The rate constants and product branching ratios have been calculated for the temperature range of 300–2500 K. The results show that all of the products via H abstraction channels can contribute at high temperatures (>2000 K). The optimized geometries of the related species and predicted heats of reactions agree well with available data.
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