Abstract
The possible reaction mechanism of CH radical with CH3OH is investigated theoretically by a detailed potential energy surface calculation at the B3LYP/6-311G(d,p) and CCSD(T)/6-311+G(d,p) (single-point) levels. Various possible reaction paths including three kinds of insertion reaction and two kinds of H-abstraction reactions are considered. Among them, the most feasible pathway should be a CH radical attacking on the lone pair of the oxygen atom in CH3OH to form the anti C−O complex a1, followed by a CH inserting into the O−H bond to form the low-lying methoxymethyl radical a3. Starting from a3, the most competitive reaction pathway is the direct C−O single bond fission leading to the product P1 CH2O + CH3. The other reaction pathways are less competitive due to thermodynamical or kinetic factors. Furthermore, our calculation results show that, in terms of potential energy surface, the title reaction involves all the main features of both CH + H2O and CH + CH4 reactions; however, the reaction mechanism of CH with CH3OH may be more similar to that of CH + H2O. Our results may be helpful for understanding the mechanism of a CH radical insertion reaction.
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