title: Density functional theory calculation of indirect nuclear magnetic resonance spin-spin coupling constants in C(70).
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.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA. juanp@rice.edu
authors.forename: Juan E
authors.initials: JE
authors.lastname: Peralta
authors.forename: Verónica
authors.initials: V
authors.lastname: Barone
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.forename: Rubén H
authors.initials: RH
authors.lastname: Contreras