Managing the by-products of fossil fuel combustion has been a great contemporary challenge as they remain the primary source of energy globally while posing serious environmental threats in the short and long term. Despite a long history burning these fuels, there remains room for better chemical models to inform both policy and engineering. Of interest to our group are the nitrogen oxide (NOX) and resonance stabilized hydrocarbon radical species these combustion reactions produce. The radical hydrocarbons are believed to be important precursors in the generation of the harmful soot that we generally associate with combustion while the nitrogen oxides are generally harmful environmentally on their own, tied to acid rain and smog. These two classes of molecule can however, react with one another, with the potential to reduce into more desirable inert species. The radical nature of these molecules leads to very rich open shell chain reactions with multiple pathways and many potential products. As a result, working out more complete models for these reactions remains a challenge. Using quantum chemistry software on a high performance computing cluster, I worked on characterizing the reaction between propargyl and NO2 radicals. In the process we have identified multiple new reaction pathways on the [3C, 3H, N, 2O] potential energy surface. Additionally, we have located conformationally dependent intramolecular migration reaction pathways. Next steps in this project include analyzing the differing reactivity on the opposite ends of the propargyl radical and using this data for kinetics calculations.
Acknowledgements: ACS PRF #66472-UNI6