Ab Initio Calculations on Reactions of CHF3 with Its Fragments

Abstract

Using ab initio calculations, CHF{sub 3} decomposition and CHF{sub 3}-related reactions denoted generally as CHF{sub 3} + X{r_arrow} products were examined. As species X, the authors considered CHF{sub 3} itself and its fragments (CF{sub 3}, CHF{sub 2}, CF{sub 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{sub 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.