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;
1991-01-01

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.
95
6404
6405
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.
P. W., Fowler; Lazzeretti, Paolo; M., Malagoli; R., Zanasi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454427
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