Exploration of Substituent and Isotope Effects on Reaction Rates by a Computational Modeling Experiment

• Christine Morales ^[1] ; Franklin Chen ^[2]
  1. [1] Hawaii Pacific University

     Hawaii Pacific University

     Estados Unidos

     
  2. [2] University of Wisconsin–Green Bay

     University of Wisconsin–Green Bay

     City of Green Bay, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 96, Nº 4, 2019, págs. 792-796
• Idioma: inglés
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• Resumen

  • The effects of substitution on reaction rates are at the heart of both physical chemistry and organic chemistry. In this paper, we present a computational laboratory module to explore the effects of group substitution and isotopic substitution on reaction rates by using a readily accessible graphical interface, a computational engine, and spreadsheet software. The module focuses on simple unimolecular isomerization reactions, often used as a classic example for kinetics in first-year, organic, and physical chemistry courses. In the context of a physical or physical organic chemistry course, the module is used to illustrate substituent and/or isotope effects on reaction rates, as well as chemical reaction rate calculations.