10.1021/ja048141e.s001
Juan E. Peralta
Juan E.
Peralta
Verónica Barone
Verónica
Barone
Gustavo E. Scuseria
Gustavo E.
Scuseria
Rubén H. Contreras
Rubén H.
Contreras
Density Functional Theory Calculation of Indirect Nuclear Magnetic
Resonance Spin−Spin Coupling Constants in C<sub>70</sub>
American Chemical Society
2004
benchmark calculations
constant
prediction
C 70
Density Functional Theory Calculation
information
density
C 70 fullerene
Spin
B 3LYP
NMR
Resonance
Constant
coupling
basis
Indirect Nuclear
2004-06-23 00:00:00
Dataset
https://acs.figshare.com/articles/dataset/Density_Functional_Theory_Calculation_of_Indirect_Nuclear_Magnetic_Resonance_Spin_Spin_Coupling_Constants_in_C_sub_70_sub_/3334984
We calculate NMR spin−spin coupling constants in the C<sub>70</sub> 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.