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