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Tuesday, April 24 • 12:00pm - 1:30pm
Substituent Effects Of Carbene-HX Complexes On Binding And Isomerization Energies

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Hydrochlorofluorocarbons (HCFCs) are a class of compounds in use as refrigerants, foam-blowing agents, etc. that are destructive to the environment as greenhouses gases, often with high ozone depletion potential. This research deals with the decomposition of these compounds including decomposition into novel gas-phase carbene complexes that may persist through subsequent isomerizations to alkenes. Substituents were surveyed computationally for their effects on these complexes to identify potential systems in which they have experimental relevance. It was found that donating groups on the carbene and higher polarity on the leaving HX contributed to the strongest binding affinity and lowering of isomerization energy. These findings indicate a direction for which systems may be best suited for experimental study as well as having broader implications in aiding the study of non-covalent interactions in different settings.


Tuesday April 24, 2018 12:00pm - 1:30pm PDT
Sherrill Center Concourse