Organic compounds released into the atmosphere are commonly radicalized and oxidized to form peroxy radicals, which then go on to react with other molecules. The abundance of hydroperoxyl radical in the troposphere makes it a prime candidate for reactions with these organic peroxy radicals. There are three established pathways for the reactions of acetyl peroxy radical with hydroperoxyl radical in the atmosphere, each resulting in the production of various pollutants and oxidants. Due to the rapidity of the overall reactions and the cyclic nature of one of these pathways, the relative yields are difficult to measure in a laboratory setting. It has been ten years since the last computational study was published on these reactions, and updated computational techniques will provide a more accurate prediction of the relative reaction yields. We have identified the single reference model chemistry that is the most similar to the more accurate but computationally costly multireference model chemistries for a similar reaction. Using this single reference model chemistry, we have predicted the relative energies of intermediates and transition structures. In addition, we have begun conformational analyses on each molecule in the reaction pathways in an effort to understand their relative stabilities and reactivities.

Computational investigation of hydroperoxyl radical reacting with acetyl peroxy radical

253rd National Meeting (2017)

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