Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70) |
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Authors: | Peralta Juan E Barone Verónica Scuseria Gustavo E Contreras Rubén H |
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Institution: | Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA. juanp@rice.edu |
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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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