Abstract by Ashley Holdaway
Chemistry and Biochemistry
Main Group Metal Acetates and Methane Reactivity
The goal of this project was to use computational modeling to develop methane oxidation catalysts based on p-block main group elements, namely indium, lead, thallium, and tin, as well as better understand their mechanism, reactivity, and selectivity. Calculations using density functional theory as applied in Guassian 09 were performed in water and acetic acid. Through the use of these calculations, the two step process of CH activation and functionalization were studied. It was found that methane could be electrophilically activated by heavier main group metals in their group oxidation state. This provides significant reactivity insights into main-group catalyzed C-H functionalized reactions that will allow specific catalyst designs to be made.