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ERIC Number: EJ1036334
Record Type: Journal
Publication Date: 2014-Aug
Pages: 6
Abstractor: As Provided
Reference Count: 28
ISBN: N/A
ISSN: ISSN-0021-9584
Dissociation of the Ethyl Radical: An Exercise in Computational Chemistry
Nassabeh, Nahal; Tran, Mark; Fleming, Patrick E.
Journal of Chemical Education, v91 n8 p1248-1253 Aug 2014
A set of exercises for use in a typical physical chemistry laboratory course are described, modeling the unimolecular dissociation of the ethyl radical to form ethylene and atomic hydrogen. Students analyze the computational results both qualitatively and quantitatively. Qualitative structural changes are compared to approximate predicted values based on orbital-hybridization models. Quantitative results are generated using high-accuracy thermodynamic calculations to calculate the reaction enthalpy. A method to visualize the evolution of the highest-occupied molecular orbital is also described, showing the evolution of a p orbital that forms as the reaction progresses.
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