Abstract: Integrating computational chemistry into physical chemistry laboratory courses can overcome several limitations of the traditional ethyl acetate saponification experiment, such as its long duration, low efficiency, substantial errors, and inadequate demonstration of the reaction mechanism. Using this classic experiment as a vehicle, and addressing the difficulty of revealing the microscopic reaction mechanism through conventional laboratory teaching, this study employs quantum chemical calculations to construct the reaction potential energy surface, visualize the structures of key intermediates and transition states, and elucidate the thermodynamic and kinetic characteristics of the reaction at the molecular level. By combining quantum chemical calculations with transition state theory, this work aims to help students intuitively understand the microscopic pathway of the ethyl acetate saponification reaction, grasp the essence of the reaction and its second-order kinetic features, and provide practical references for the reform of physical chemistry laboratory teaching.

Key words: Computational chemistry, Saponification of ethyl acetate, Reaction mechanism, Teaching reform of physical chemistry experiments