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  • Title: Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70).
    Author: Peralta JE, Barone V, Scuseria GE, Contreras RH.
    Journal: J Am Chem Soc; 2004 Jun 23; 126(24):7428-9. PubMed ID: 15198575.
    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.
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