The Accuracy of Distance Measurements in Solid-State NMR

Abstract

The accuracy with which distances can be measured using dipolar recoupling experiments in solid-state NMR is investigated. The relative precision of experiments in a three spin system versus an isolated spin pair is found to depend very strongly on the nature of the coupling Hamiltonian. The accuracy of distances measured in even the simplified three spin system is seen to be very poor for existing homonuclear recoupling Hamiltonians. This suggests that it would be difficult to exploit broadband homonuclear recoupling to measure geometrical information reliably in complex spin systems. These conclusions apply equally to both single-crystal studies and powder samples. In contrast, the presence of additional spins has marginal impact on the accuracy when the coupling Hamiltonians commute with each other, as in the case of heteronuclear recoupling. The possibility of creating such a Hamiltonian for homonuclear recoupling using a suitable rotor-synchronized pulse sequence is discussed.