Abstract: Addressing the limitations of conventional dipole moment experiments that prioritize operational procedures over mechanistic insights, this study presents an integrated “experimental-computational” teaching approach within the chemistry measurement experiments module of the Chemistry “101 Plan”. The methodology combines classical solution-phase dipole moment measurements with quantum chemical calculations using Gaussian/GaussView software, enabling students to investigate the origin of molecular polarity, solvent effects, and conformational control through electrostatic potential (ESP) mapping and natural bond orbital (NBO) charge analysis. A progressive three-level learning framework—spanning fundamental, advanced, and innovative modules—systematically develops students' understanding of structure-property-function relationships. This approach effectively bridges experimental techniques with molecular design competencies, providing an educational model for cultivating interdisciplinary chemists with both practical skills and innovative thinking.

Key words: Chemistry “101 Plan”, Dipole moment, Computational simulation, Molecular design