Abstract: The reaction mechanisms in organophosphorus chemistry exhibit considerable complexity, with particularly intricate stereochemical considerations. Conventional pedagogical materials predominantly employ qualitative descriptions, which often prove inadequate for students seeking mechanistic insights at the microscopic level. As an interdisciplinary frontier integrating chemical and computational sciences, computational chemistry provides atomic- and electronic-level resolution of reaction processes, emerging as an indispensable tool in organophosphorus research. This review examines contemporary applications of computational methods within organophosphorus chemistry from an educational perspective, illustrating how computational approaches can deepen fundamental understanding and resolve synthetic challenges through case studies. The discussion aims to inform curriculum development and modernize instructional methodologies in organic chemistry education.

Key words: Organophosphorus Chemistry, Computational chemistry, Density Functional Theory (DFT), Mechanistic investigation