THEORETICAL INVESTIGATION OF THE DECOMPOSITION OF MONOFLUOROMETHANOL

Ab initio calculations have been used to study the decomposition pathw ays of monofluoromethanol. 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. Th e most favorable reaction to dissociation is the 1,2-HF elimination wh ich is consistent with the experimental results.