Designing the Fastest Diels–Alder Reaction: A Collaborative Miniature Research Project for Undergraduate Computational Chemistry

We describe a reaction design activity that targets the simultaneous development of students’ computational chemistry skills and research skills through the challenge of designing the fastest Diels–Alder reaction. The activity exposes students to core quantum chemistry techniques, such as optimizing the geometries of ground states and transition states, visualizing molecular orbitals and vibrations, calculating energy barriers, and comparing the accuracies and costs of different methods. By embedding these practices within a scaffolded, inquiry-based process, the activity aims to develop students’ investigative skills─designing a project, evaluating assumptions, dealing with setbacks, and collaborating with a team─thereby simulating authentic computational chemistry research. The activity can be conducted in a minimum of 8 h class time (e.g. four 2 h sessions) providing a self-contained, hands-on introduction to the practice of computational chemistry.