A density function theory study on the properties and decomposition of CF3OF

The density function theory was used to calculate the potential energy surface for the decomposition of CF3OF. The geometries, vibrational frequencies and energies of all stationary points were obtained. The calculated harmonic frequencies agreed well with the experimental ones. Three decomposition channels of CF3OF were studied. The calculated reaction enthalpy (29.85 kcal/mol) of the elimination reaction CF3OF --> CF2O + F-2 was in good agreement with the experimental value (27.7 kcal/mol). The O-F bond of CF3OF is broken easily by comparing the energies, while the decomposition channel to yield the CF30 and F radicals is the main reaction path. (C) 2002 Published by Elsevier Science B.V.