The self-association of caffeine in solution, driven by the hydrophobic effect, is a simple example of molecular aggregation. It obeys an isodesmic association model in which each successive binding occurs with the same equilibrium constant. Here, we describe an activity for chemistry students that explores this phenomenon using nuclear magnetic…

NMR prediction using ChemDoodle, NMR calculation with Gaussian, and hands-on data collection using a benchtop NMR spectrometer were explored to assess their synergistic capacity in teaching NMR to organic chemistry students. Nine molecules representing functional groups commonly encountered in undergraduate organic chemistry were selected. Spectra…