Analyzing and Interpreting NMR Spin–Spin Coupling Constants Using Molecular Orbital Calculations

In this article, we show how molecular orbital calculations may be used to analyze and interpret the origin of NMR spin–spin coupling (J coupling) constants. An analysis of computational results gives an example how chemical-bond concepts may be used to gain an understanding of J coupling. The purpose of our article is threefold. First, it provides information that may be useful in courses where molecular orbitals and NMR parameters are discussed. Second, we suggest ways for using the material for exercises in a computational chemistry course, with varying degrees of sophistication. Third, the article may provide the background for related undergraduate research projects.