Halogenated hydrocarbons are greenhouse gases that produce halogen radicals which cause the breakdown of ozone. These compounds have long lifetimes and high global warming potentials increasing the importance for obtaining accurate thermochemical properties. Brominated halocarbon are of particular interest due to their lack of available experimental data, and magnitude of experimental uncertainties.  Bond dissociation energies have been calculated using several quantum mechanical composite approaches taking into account higher order correlation energy, relativistic effects, core-core correlation and core-valence interactions, and spin orbit corrections. Three composite methods – Gaussian-3, Gaussian-4, and the correlation consistent Composite Approach – were utilized. These predictions provide useful insight in thermochemical properties and energetic trends. Differences in computational methods will be presented.

Predictions of brominated halocarbon bond dissociation energies via <i>ab initio</i> methods

255th National Meeting (2018)

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Predictions of brominated halocarbon bond dissociation energies via ab initio methods