Theoretical investigation of the decomposition of monofluoromethanol

Ab initio calculations have been used to study the decomposition pathways of monofluromethanol. Equilibrium geometries and transition state structures were optimized at the HF/6‐31G(d) and MP2/6‐31G(d) levels. Single point energies were obtained at different levels of theory. The most favorable reaction to dissociation is the 1,2‐HF elimination which is consistent with the experimental results.