Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

Autor/inn/en	Jablonka, Kevin Maik; Patiny, Luc; Smit, Berend
Titel	Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy
Quelle	In: Journal of Chemical Education, 99 (2022) 2, S.561-569 (9 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Zusatzinformation	ORCID (Jablonka, Kevin Maik) ORCID (Smit, Berend)
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
DOI	10.1021/acs.jchemed.1c01101
Schlagwörter	Spectroscopy; Molecular Structure; Science Instruction; Discovery Learning; Computer Oriented Programs; Quantum Mechanics; Organic Chemistry + Suchen Sie Ihr Suchwort? Spektroskopie; Teaching of science; Science education; Natural sciences Lessons; Naturwissenschaftlicher Unterricht; Entdeckendes Lernen; Computerprogramm; Quantenmechanik; Organische Chemie
Abstract	Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups and its ease of use. Interestingly, it allows the capture of electronic effects via their influence on the bond strength of "probes", such as the carbonyl group and also offers a wealth of examples for discussion on the theory of electronic transitions. For this reason, IR spectroscopy is typically taught both in theoretical classes and in applied structural analysis courses. In practice, there is rarely a link between those courses, and both suffer from the lack of exploratory learning, that is, tools with which students can explore the interplay between symmetry and selection rules, as well as electronic effects and vibrational frequencies- with almost "immediate feedback." In practice, this might lead to students that are well skilled in looking up vibrational frequencies in lookup tables but do not understand the links to electronic effects and reactivity. Here, we introduce a web app that leverages semiempirical quantum mechanical (or force-field based) calculations, performed on a web service, in an interactive interface to provide an environment in which students can explore how slight changes to the structure manifest in changes of the spectrum. This approach avoids the time-consuming handling of potentially hazardous materials that might not be readily available and invites students to "play" with spectroscopy- to "see" and "test" electronic effects that are so commonplace in organic chemistry education. As a "side effect", our web app also provides a powerful aid for research scientists to investigate how different structural modifications, such as substitution, isomerism, or steric strain, would manifest in the infrared spectrum. (As Provided).
Anmerkungen	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
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2024/1/01