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.
Original language | English |
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Pages (from-to) | 7428-7429 |
Number of pages | 2 |
Journal | Journal of the American Chemical Society |
Volume | 126 |
Issue number | 24 |
DOIs | |
State | Published - Jun 23 2004 |
Externally published | Yes |