Ab initio molecular orbital study of reaction of pentafluoroethyl radical with hydroxyl and hydrogen radicals

Ab initio molecular orbital theory calculations have been done on the reactions of the pentafluoroethyl radical with the hydroxyl and the hydrogen radicals to estimate its fire suppression efficiency. It was found that pentafluoroethyl radical was more effective than trifluoromethyl radical: i.e. the former was easier to regenerate and more difficult to decompose than the latter. The differences between the zero-point energies calculated by the HF and the MP2 method are also described.