NMR spectroscopy and molecular‐mechanics calculations in supramolecular chemistry

The role of NMR spectroscopy techniques, with emphasis on shielding variations and nuclear Overhauser effects for structural elucidation of host‐guest compounds in solution, is discussed on the basis of selected cyclophane and cyclodextrin associations. Force‐field calculations are shown to be an important prerequisite for such studies, and for evaluation of possible binding modes and mechanisms between host and guest. Present limitations of both computational and NMR spectroscopic methods are pointed out with respect to accurate conformational analyses and to the prediction of association constants.