Theoretical studies on decomposition kinetics of CF₃CF₂O radical

Abstract

The unimolecular decomposition reactions of CF₃CF₂O radical formed from hydrofluorocarbons, CF₃CHF₂ in the atmosphere has been investigated using <i>ab initio </i>quantum mechanical methods. Two most important channels of decomposition occurring via C-C bond scission and F-elimination have been considered. Energetics calculations have been performed at G2(MP2) and G2M(CC,MP2) level of theories. The calculations reveal that C-C bond scission is the dominant pathway during the decomposition of CF₃CF₂O radical. Transition states have been searched on the potential energy surface of the decomposition reactions involved. Intrinsic reaction coordinate calculations have also been made. The analysis shows that transition states smoothly connect the reactant and products. The thermal rate constants for the decomposition reactions involved are evaluated using Canonical transition state theory utilizing the <i style="">ab initio</i> data at 298 K and 1 atm pressure.