Density Functional Theory Calculation of Indirect Nuclear Magnetic Resonance Spin−Spin Coupling Constants in C₇₀

Abstract

We calculate NMR spin-spin coupling constants in the C70 fullerene by means of density functional theory. We show that using a hybrid density functional (B3LYP) and an adequate basis set (cc-pCVDZ-sd), excellent agreement with experimental values can be achieved for one-bond couplings. These benchmark calculations suggest that theoretical predictions of NMR spin-spin couplings can be extremely valuable for discerning structural information of fullerenes.