Physical Sciences and Mathematics Commons^™

Modeling Main Group Metal Alkane Functionalization Reactions In Highly Acidic Carboxylic And Sulfuric Acid Solvents, Lily H. Carlson, Daniel H. Ess

Journal of Undergraduate Research

Our group is interested in identifying the unknown mechanisms of main-group C-H functionalization reactions. In the long term, our goal is to use computational chemistry tools to develop general principles on mechanisms, intermediates, reactivity, and selectivity for hydrocarbon C-H functionalization reactions by p-block main-group compounds as well as provide prediction of new catalysts and reactions. However, in providing these predictions, it remains unclear if different mechanistic pathways and intermediates will be predicted if examined in a complete solvent sphere (see Figure 1 for technical details). This is especially important for non-aqueous solvents such as carboxylic acids and sulfuric acid. To …