Year: Junior

Major(s):  Mathematics, Chemistry

Mentor: Olsen, Ken

Department: Chemistry & Biochemistry

Project Title: Dynamic Calculations of Enantioselective Dearomatization in the Para Position

Project Abstract: We are performing the molecular dynamic calculations for the regioselective dearomatization of a phenol ring, at the para position, and the promotion of stereoselective bonding of the substrate with a novel iodine catalyst. We will build different catalyst structures and run dynamics calculations on each structure in order to find the ideal structure for the specific reaction. Each structure will be permutations of a commercially available backbone molecule. This is done in order to expedite synthesis, in a collaborating lab, of our proposed structure. Once we find an ideal structure we will send our data to a collaborating lab where the catalyst structure will be synthesized and tested. Our research will add another tool to the belt of synthetic organic chemists. Due to the stereo selectivity of this reaction, our catalyst would best be used in the synthesis of pharmacologically active organic molecules. Additionally this research would provide a method by which molecular dynamics may be run in a non-aqueous organic solvent; paving the way for future research.