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Journal of Undergraduate Research

Keywords

main group C-H functionalization, acidic carboxylic and sulfuric acid solvents

College

Physical and Mathematical Sciences

Department

Chemistry and Biochemistry

Abstract

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 examine alkane C-H functionalization mechanisms in complete explicit solvent we continued the development of a suite of utilities to carry out DFT/molecular mechanics (MM) molecular dynamics calculations.

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