Predicting the yield of chemical reactions is important for considering the utility of a particular reaction. In particular, reactions in industry typically have both high yields and conversions. We propose to integrate reactivity models with the kinetic model of the palladium catalyzed Buchwald-Hartwig cross-coupling reaction to predict yields for those reactions. My specific role is determining if accounting for the solubility limit of the chemical species improves the integrated model. This research would aid in the reaction development process and improve our understanding of chemical reactions.

Through this SuperUROP, I want to use computational approaches to tackle chemistry problems. I wish to apply my classroom knowledge from chemistry and engineering to discover more accurate ways to predict the yields of reactions. I am excited about tackling reaction development from a computational angle, and I hope to improve my presentation skills and publish a paper after completing this program.