Abstract
In this work, we study two prototypical reactions Cl / H + CH3OH by theory. In addition to the hydrogen abstraction channels, for the first time, we report substitution channels: the groups linked to the carbon atom are substituted by the attacking atom (CH3Cl + OH and ClCH2OH + H for the Cl + CH3OH reaction, CH4 + OH and CH3OH + H for the H + CH3OH reaction), and others take place with groups on the oxygen atom substituted (CH3OCl + H and CH3 + HOCl, CH3OH + H and H2O + CH3). The substitute reactions occurred at oxygen atom have higher barriers than that at carbon atom for the Cl + CH3OH reaction, while it is contrast in H + CH3OH. Structures, energies, and harmonic frequencies of relevant stationary points are calculated by CCSD(T)-F12a/aug-cc-pVnZ (n = T, D). Quantitative and new insights are expected by the benchmark calculations.
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