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

Infrared spectroscopy (IR) is a staple structural elucidation and characterization technique because of its ability to identify functional groups ease use. Interestingly, it allows the capture electronic effects via their influence on bond strength “probes”, such as carbonyl group also offers wealth examples for discussion theory transitions. For this reason, IR typically taught both in theoretical classes applied analysis courses. In practice, there rarely link between those courses, suffer from lack exploratory learning, that is, tools with which students can explore interplay symmetry selection rules, well vibrational frequencies?with almost immediate feedback. might lead are skilled looking up frequencies lookup tables but do not understand links reactivity. Here, we introduce web app leverages semiempirical quantum mechanical (or force-field based) calculations, performed service, an interactive interface provide environment how slight changes structure manifest spectrum. This approach avoids time-consuming handling potentially hazardous materials be readily available invites play spectroscopy?to “see” “test” so commonplace organic chemistry education. As “side effect”, our provides powerful aid research scientists investigate different modifications, substitution, isomerism, or steric strain, would infrared