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

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 Den...

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Bibliographic Details
Published in:Journal of chemical education 2023-01, Vol.100 (1), p.355-360
Main Authors: Antle, Jonathan P., Kimura, Masashi W., Racioppi, Stefano, Damon, Corey, Lang, Meredith, Gatley-Montross, Caitlyn, Sánchez B., Laura S., Miller, Daniel P., Zurek, Eva, Brown, Adam M., Gast, Kellie, Simpson, Scott M.
Format: Article
Language:English
Subjects:
Chemical reactions
Density functional theory
Organic chemistry
Physical chemistry
Reaction mechanisms
Students
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Summary: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.
ISSN:0021-9584
1938-1328
DOI:10.1021/acs.jchemed.2c00935