Abstract: The Diels-Alder (D-A) reaction serves as a paradigmatic example of concerted pericyclic reactions, yet its mechanistic abstraction often poses challenges for student comprehension. This study presents an instructional experiment employing computational chemistry methodologies with Gaussian software, enabling students to investigate the concerted mechanism of D-A reactions through transition state structures and energetic analyses. By integrating theoretical computations with visualization techniques, this experimental design overcomes the constraints of conventional teaching approaches, significantly enhancing students’ dynamic understanding of reaction mechanisms and fostering their scientific research competencies.

Key words: Diels-Alder reaction, Transition state, Reaction mechanism, Density functional theory