Extrapolation from ab initio coupled Hartree-Fock calculations is used to estimate the anisotropic I3C nuclear shieldingtensor for each site in Cw The principal components of the symmetric shielding tensor are 179, 10, and -51 ppm. Thederived chemical shifts have the same pattern as those deduced from solidstate NMR measurements, and their mean differsfrom the experimental shift by less than 4 ppm. The large diamagnetic component is associated with a near-radical localaxis and the paramagnetic component with the normal to the local mirror plane.
Anisotropic Nuclear Magnetic Shielding in C_{60} / P. W., Fowler; Lazzeretti, Paolo; M., Malagoli; R., Zanasi. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 95:(1991), pp. 6404-6405.
Anisotropic Nuclear Magnetic Shielding in C_{60}
LAZZERETTI, Paolo;
1991
Abstract
Extrapolation from ab initio coupled Hartree-Fock calculations is used to estimate the anisotropic I3C nuclear shieldingtensor for each site in Cw The principal components of the symmetric shielding tensor are 179, 10, and -51 ppm. Thederived chemical shifts have the same pattern as those deduced from solidstate NMR measurements, and their mean differsfrom the experimental shift by less than 4 ppm. The large diamagnetic component is associated with a near-radical localaxis and the paramagnetic component with the normal to the local mirror plane.
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