Thermochemistry of possible degradation pathways for compounds CF 3 CHXY(X, Y = H, F, Cl) using AM1 and MNDO semiempirical methods

Abstract

Heats of reaction for individual steps in various pathways for the oxidative degradation of two-carbon-containing CFC alternatives with the general formula CF 3CHXY (X and Y = H, F, Cl) are evaluated from heats of formation calculated using the AM1 and MNDO semiempirical MO methods. The implications for possible mechanism for degradation of these hydrochlorofluorocarbons or hydrofluorocarbons in the troposphere or in the stratosphere are discussed.