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ERIC Number: EJ1212413
Record Type: Journal
Publication Date: 2019-Apr
Pages: 5
Abstractor: As Provided
ISSN: ISSN-0021-9584
Exploration of Substituent and Isotope Effects on Reaction Rates by a Computational Modeling Experiment
Morales, Christine; Chen, Franklin
Journal of Chemical Education, v96 n4 p792-796 Apr 2019
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.
Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail:; Web site:
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: Teachers
Language: English
Sponsor: N/A
Authoring Institution: N/A