%0 Generic
%A Peralta, Juan E.
%A Barone, Verónica
%A Scuseria, Gustavo E.
%A Contreras, Rubén H.
%D 2004
%T Density Functional Theory Calculation of Indirect Nuclear Magnetic
Resonance Spin−Spin Coupling Constants in C70
%U 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
%R 10.1021/ja048141e.s001
%2 https://acs.figshare.com/ndownloader/files/5174200
%K benchmark calculations
%K constant
%K prediction
%K C 70
%K Density Functional Theory Calculation
%K information
%K density
%K C 70 fullerene
%K Spin
%K B 3LYP
%K NMR
%K Resonance
%K Constant
%K coupling
%K basis
%K Indirect Nuclear
%X 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.
%I ACS Publications