Anisotropic nuclear magnetic shielding in C sub 60

Journal Article · Thu Aug 22 00:00:00 EDT 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100170a003· OSTI ID:7163622

Fowler, P W ^[1]; Lazzeretti, P; Malagoli, M; Zansai, R ^[2]

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1. Univ. of Exeter (United Kingdom)
2. Univ. di Modena (Italy)

Extrapolation from ab initio coupled Hartree-Fock calculations is used to estimate the anisotropic {sup 13}C nuclear shielding tensor for each site in C{sub 60}. The principal components of the symmetric shielding tensor are 179, 10, and {minus}51 ppm. The derived chemical shifts have the same pattern as those deduced from solid-state NMR measurements, and their mean differs from the experimental shift by less than 4 ppm. The large diamagnetic component is associated with a near-radical local axis and the paramagnetic component with the normal to the local mirror plane.

• OSTI ID: 7163622
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 95:17; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
FULLERENES
MAGNETIC SHIELDING
ANISOTROPY
CHEMICAL SHIFT
COMPARATIVE EVALUATIONS
EXPERIMENTAL DATA
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
NUCLEAR MAGNETIC RESONANCE
CARBON
DATA
ELEMENTS
EVALUATION
INFORMATION
MAGNETIC RESONANCE
NONMETALS
NUMERICAL DATA
RESONANCE
SHIELDING
400201* - Chemical & Physicochemical Properties