Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise
Jonathan P. Antle, Masashi W. Kimura, Stefano Racioppi, Corey Damon, Meredith Lang, Caitlyn M. Gatley-Montross, Laura S. Sánchez B., Daniel P. Miller, Eva Zurek, Adam M. Brown, Kellie Gast, Scott Simpson
Abstract
A computational experiment investigating common organic chemistry mechanisms has been developed and implemented in a junior/senior-level physical chemistry laboratory course at two institutions. Students investigated various reactions that proceed via SN1, SN2, E1, and E2 mechanisms using hybrid Density Functional Theory (DFT). Our pre/post-assessments indicate that students at both institutions were able to better visualize and interpret the 3D representation of transition states, stepwise reaction mechanisms, and reaction coordinate diagrams of the aforementioned reactions.