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ERIC Number: EJ1445488
Record Type: Journal
Publication Date: 2023-Sep
Pages: 7
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Enhancing Students' Understanding of the Structures and Aromaticities of Cyclobutadiene and Cyclooctatetraene through a Computational Chemistry Exercise
Dongju Zhang
Journal of Chemical Education, v100 n9 p3717-3723 2023
This review describes a computational chemistry exercise aimed at enhancing the understanding of upper-division undergraduates in organic chemistry and physical chemistry regarding the structures and aromaticities of cyclobutadiene and cyclooctatetraene. This exercise exposes students to chemical problems that require computational methods as a necessary supplement to chemical intuition, emphasizing the importance of computational work in contemporary chemistry. Specifically, students learn about topics such as building models, geometry optimization, vibrational frequency analysis, and nucleus-independent chemical shift calculations. The exercise effectively improves students' comprehension of the relationship between molecular structure and electronic properties as well as the Hückel and Baird rules of aromaticity and the concept of aromaticity/antiaromaticity/nonaromaticity.
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