Diffusion NMR Spectroscopy in Supramolecular and Combinatorial Chemistry: An Old Parameter—New Insights

TLDR

Intermolecular interactions govern molecular recognition in supramolecular and combinatorial chemistry, and diffusion NMR—by measuring diffusion coefficients that reflect effective size and shape—has become the preferred method for probing these interactions in multicomponent solutions. The study aims to use diffusion NMR to estimate association constants, map intermolecular interactions, and investigate aggregation, ion pairing, encapsulation, and the size and structure of labile systems. Diffusion NMR can virtually separate mixtures, screen for receptor‑specific ligands, and aid in lead compound discovery.

Abstract

Intermolecular interactions in solution play an important role in molecular recognition, which lies at the heart of supramolecular and combinatorial chemistry. Diffusion NMR spectroscopy gives information over such interactions and has become the method of choice for simultaneously measuring diffusion coefficients of multicomponent systems. The diffusion coefficient reflects the effective size and shape of a molecular species. Applications of this technique include the estimation of association constants and mapping the intermolecular interactions in multicomponent systems as well as investigating aggregation, ion pairing, encapsulation, and the size and structure of labile systems. Diffusion NMR spectroscopy can also be used to virtually separate mixtures and screen for specific ligands of different receptors, and may assist in finding lead compounds.