Antioxidant Potential of Anthocyanidins: A Healthy Computational Activity for High School and Undergraduate Students

Molecules and Computer: Chemistry Calculations in Class (MC4) is a computational laboratory intended for final-year high school or undergraduate students. The topic is the antioxidant potential of anthocyanidins, which is chemically related to their radical scavenging action via the mechanism of hydrogen atom transfer (HAT). This laboratory combines (bio)chemical and nutraceutical concepts with organic chemical reactions involving radical species. It allows students to apply important physicochemical (thermodynamic) concepts, such as Gibbs free energy of reaction and solvation. Finally, the procedure can easily be tailored to the resources at hand as well as the knowledge of the students. In fact, when computing facilities are not available, the whole set of molecular structures and energy data are provided as well as a simple datasheet required for their analysis. Alternatively, the whole protocol and useful scripts are provided so that students can generate their own results by experiencing the approach to computational chemistry.