The reaction coordinate for the decomposition of CF3OCF3 to COF2 and C
F4 is computed using Hartree-Fock, MP2, and density functional theorie
s. A transition structure is computed that connects the reactant CF3OC
F3 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 transiti
on structure.