Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry

Abstract

We report a study on the thermochemical properties of a wide variety of halogen-containing organic compounds with relevance on several atmospheric chemical processes, such as catalytic ozone destruction. In particular, we have computationally determined the standard molar enthalpies of formation, ΔfHm∘(g), and the carbon-halogen bond dissociation enthalpies, BDE, in the gas phase at 298.15K. A reliable estimation of these thermodynamic magnitudes was deduced, using atomization and isodesmic reactions methodologies, from ab initio computational methods. The enthalpies of formation of the radicals formed through bond dissociations have also been computed.