A laboratory project for introducing Raman spectroscopy and electronic structure calculations into the upper-division undergraduate physical chemistry laboratory curriculum is described. The project introduces Raman spectroscopy in the context of infrared spectroscopy (IR), a familiar topic for upper-division undergraduates, as an entry point for comparing both methods. The alkyne functional group is used to highlight the selection rules for both Raman and IR. In this project, students measure the IR and Raman spectra of symmetric (hex-3-yne) and asymmetric (hex-1-yne) alkyne species and compare these experimental data to DFT calculations to assign specific vibrations to major spectral peaks. Students prepare a full, ACS style report detailing their experimental and computational results and addressing several additional discussion questions, in addition to predicting the major vibrational peaks in both spectra for hex-2-yne using their knowledge of selection rules. The thorough nature of the project encourages a greater depth of interaction with the material.

Incorporating Raman spectroscopy and computational chemistry into the undergraduate physical chemistry curriculum

2019 Spring National Meeting

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