Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise

Authors

Jonathan P. Antle
Masashi W. Kimura
Stefano Racioppi
Corey Damon
Meredith Lang, Daemen University
Caitlyn Gatley-Montross, Daemen UniversityFollow
Laura S. Sanchez
Daniel P. Miller
Eva Zurek
Adam M. Brown
Kelly Gast
Scott M. Simpson

Department

Natural Sciences

Document Type

Article

Publication Source

Journal of Chemical Education

Publication Date

2023-11-30

Volume

100

Issue

1

First Page

355

Last Page

360

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 S_N1, S_N2, 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.

DOI

doi.org/10.1021/acs.jchemed.2c00935

Recommended Citation

Antle, J. P., Kimura, M. W., Racioppi, S., Damon, C., Lang, M., Gatley-Montross, C., Sánchez B., L. S., Miller, D. P., Zurek, E., Brown, A. M., Gast, K., & Simpson, S. M. (2023). “Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise.” Journal of Chemical Education, 100(1), 355–360. doi.org/10.1021/acs.jchemed.2c00935

doi.org/10.1021/acs.jchemed.2c00935