Abstract:The mechanisms of the reactions of C2H5 with CnH2n+1OH (n = 1-4) have been investigated by CCSD(T)//B3LYP/6-311++G(3df,2p) for n = 1 - 3 and CCSD(T)//B3LYP/6-311+G(d,p) for n = 4. Our chemical quantum results show that the C2H5 + CH3OH reaction can take place via H-abstraction or substitution channels. The former is the major channel with barrier energies of 13.0 and 14.4 kcal/mol while the latter has to pass over much higher barriers of 42.2 – 52.3 kcal/mol. Similarly, the C2H5 + CnH2n+1OH (n = 2 - 4) reactio… Show more
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