Journal of Physical Chemistry, Vol.98, No.31, 7448-7451, 1994
Thermochemistry of Cof2 and Related-Compounds
Recent calculations by Montgomery and co-workers(1) suggest that the accepted value for the heat of formation of COF2 is in error by more than 6 kcal mol(-1). Additional calculations reported here support this contention. The revised value for Delta(f)H degrees(298)(COF2) permits a reanalysis of available kinetic and thermodynamic data on the energies of a number of other small fluorine-containing molecules, including CF3O radical, CF3OF, and CF3-OOCF3, and resolves a number of discrepancies between previous calculated and experimental results. It also allows a reevaluation of the energetics of HF loss from CF3OH, an important reaction in the atmospheric degradation of several HFCs.
Keywords:QUADRATIC CONFIGURATION-INTERACTION;ATMOSPHERIC CHEMISTRY;GAS-PHASE;THERMAL-DECOMPOSITION;CF3O RADICALS;BISTRIFLUOROMETHYL PEROXIDE;HYDROFLUOROCARBON 134A;ELECTRON CORRELATION;MOLECULAR-ENERGIES;GAUSSIAN-2 THEORY