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

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posted on 23.06.2004, 00:00 by Juan E. Peralta, Verónica Barone, Gustavo E. Scuseria, Rubén H. Contreras
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.