Guest differentiation and fingerprinting based on the conformational diversity of a dynamic corannulene-based cage

The differentiation of chemical species of interest, particularly those that are structurally similar, is very challenging. Here, we report that a corannulene-based cage characterized by conformational diversity can differentiate guest molecules by utilizing the coefficients of conformational distribution upon encapsulating the different guests. Furthermore, the coefficients can be used along with the H-1 NMR chemical shifts of the complexes to provide a two- or multiple-dimensional parameter to efficiently fingerprint guest molecules, which can be utilized further for identifying different guests. A distinct feature of such differentiation is that it focuses on the molar ratio of different cage conformers, thus simplifying the guest comparisons/identifications. This work offers new insights into molecular cages with dynamic behavior and their potential application in molecular identification.