An Internuclear J-Coupling of ³He Induced by Molecular Confinement

The solution-state ¹³C NMR spectrum of the endofullerene ³He@C₆₀ displays a doublet structure due to a J-coupling of magnitude 77.5 ± 0.2 mHz at 340 K between the ³He nucleus and a ¹³C nucleus of the enclosing carbon surface. The J-coupling increases in magnitude with increasing temperature. Quantum chemistry calculations successfully predict the approximate magnitude of the coupling. This observation shows that the mutual proximity of molecular or atomic species is sufficient to induce a finite scalar nuclear spin-spin coupling, providing that translational motion is restricted by confinement. The phenomenon may have applications to the study of surface interactions and to mechanically bound species.