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

• Jonathan P. Antle ^[1] ; Masashi W. Kimura ^[2] ; Stefano Racioppi ^[2] ; Corey Damon ^[4] ; Meredith Lang ^[5] ; Caitlyn Gatley-Montross ^[5] ; Laura S. Sánchez B. ^[3] ; Daniel P. Miller ^[3] ; Eva Zurek ^[2] ; Adam M. Brown ^[1] ; Kellie Gast ^[1] ; Scott M. Simpson ^[1]
  1. [1] St. Bonaventure University

     St. Bonaventure University

     Town of Allegany, Estados Unidos

     
  2. [2] State University of New York

     State University of New York

     City of Albany, Estados Unidos

     
  3. [3] Hofstra University

     Hofstra University

     Town of Hempstead, Estados Unidos

     
  4. [4] Jamestown Community College, United States
  5. [5] Daemen University, United States

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• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 100, Nº 1, 2023, págs. 355-360
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • 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.