Ab Initio Calculations on Reactions of CHF3 with Its Fragments

Using ab initio calculations, CHF 3 decomposition and CHF 3 -related reactions denoted generally as CHF 3 + X → products were examined. As species X, we considered CHF 3 itself and its fragments (CF 3, CHF 2, CF 2, CHF, CF, CH, F, and H). These reactions are polymerizations, abstractions by radicals, and insertions of radicals into a C−H or a C−F bond of the CHF 3 molecule. Although abstractions occur with low reaction barriers, polymerizations and insertions that increase the number of C atoms have a large reaction barrier with the exceptions of CHF, CF, or CH radical insertions.