The decomposition of CF₃OCF₃ to COF₂ and CF₄

Abstract

The reaction coordinate for the decomposition of CF3OCF3 to COF2 and CF4 is computed using Hartree-Fock, MP2, and density functional theories. A transition structure is computed that connects the reactant CF3OCF3 to products COF2 and CF4. The geometry of the transition structure is characterized, and the energetics for decomposition to COF2 and CF4 are compared with simple C-O bond scission. The most reliable results indicate a lower activation energy for decomposition via the transition structure.