ERIC Number: EJ1443350
Record Type: Journal
Publication Date: 2023-Jan
Pages: 6
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Available Date: N/A
Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise
Jonathan P. Antle; Masashi W. Kimura; Stefano Racioppi; Corey Damon; Meredith Lang; Caitlyn Gatley-Montross; Laura S. Sa´nchez B.; Daniel P. Miller; Eva Zurek; Adam M. Brown; Kellie Gast; Scott M. Simpson
Journal of Chemical Education, v100 n1 p355-360 2023
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[subscript N]1, S[subscript N]2, 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.
Descriptors: Computation, Science Experiments, Organic Chemistry, Undergraduate Study, College Science, Science Laboratories, Pretests Posttests, Visual Aids, Scientific Concepts
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: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A
Author Affiliations: N/A