Theoretical spectroscopy in the infrared region: A didactic approach

Abstract

Chemistry is traditionally an experimental science and teaching methodologies are fundamental to understand this science. However, the students may be distant from the theoretical content when experimental practices are taught. This approach could be inserted both in content taught in the classroom and through the Distance Education modality, enriching the reflections on teaching of Chemistry. The main objective of this work was the application of theoretical chemistry in the study of spectroscopy. Spectroscopic techniques make use of the interaction of matter with electromagnetic radiation. Vibrations are specific to each functional group that composes a particular molecule. They are usually described in classrooms by associating atoms with spheres and connections with springs. In this work we used quantum mechanical formalism with Density Functional Theory to explain how spectra can be generated by means of theoretical calculations. The results showed a good agreement experimental data. The procedure can reach students both in face-to-face and distance learning, offering a way of understanding an experimental technique through a theoretical approach.