Abstract
The C3H3• + CH3OH and C3H3• + C2H5OH reactions were characterised using MP2 and M06-2X theories. For the two reactions, a total of seven channels have been described, including the H-abstraction channels and OH-transfer channels. Potential energy diagrams for the named reactions have been evaluated at the CCSD(T)/CBS//MP2/cc-pVTZ level of theory. The kinetic study was conducted over the temperature range of 300–1500 K using CVT/SCT, CVT and TST methods. Note that the tunnelling effect was significant over low temperatures and the fitting parameters of Arrhensive formula were given. H-abstraction from the –CH3 group (CH3OH) and –CH2 group (C2H5OH) were identified as dominant channels less than 1000 K. While, the OH-transfer channel producing C3H4OH was an important channel higher than 1300 K.
GRAPHICAL ABSTRACT
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Disclosure statement
No potential conflict of interest was reported by the author(s).