ESR study of the electronic structures of metallofullerenes. A comparison between La C[sub 82] and Sc C[sub 82]

Journal Article · Thu Dec 23 04:00:00 EST 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100153a001· OSTI ID:5041910

Kato, Tatsuhisa ^[1]; Suzuki, Shinzo; Kikuchi, Koichi; Achiba, Yohji ^[2]

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1. Inst. for Molecular Science, Okazaki (Japan)
2. Tokyo Metropolitan Univ. (Japan)

The line widths of the hyperfine components of ESR spectra of La C[sub 82] and Sc C[sub 82] in CS[sub 2] and toluene solutions have been measured as a function of temperature. The extent of line broadening due not only to the insufficient rotational averaging of g and hyperfine tensors but also to the spin-rotation coupling interaction have been determined. The values of anisotropy for the g and hyperfine tensors are deduced by analysis according to Kivelson's formalism for these line broadening mechanisms. Although the two spectra for La C[sub 82] and Sc C[sub 82] in solution at room temperature look similar to each other, the different electronic structure for each endohedral metal is reflected in their differing values for the anisotropy of the g and hyperfine tensors. The electronic structures of La C[sub 82] and Sc C[sub 82] are discussed comparatively in terms of a theoretical interpretation for the anisotropic correction of the g factor and the hyperfine coupling constant. The results exhibit different electronic structures for La C[sub 82] and Sc C[sub 82]; the radical electron is assigned to a [pi] orbital of the C[sub 82] cage for La C[sub 82] but to a orbital of the metal for Sc C[sub 82]. 16 refs., 4 figs., 1 tab.

• OSTI ID: 5041910
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:51; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400102 -- Chemical & Spectral Procedures
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALKYLATED AROMATICS
ANISOTROPY
AROMATICS
CARBON
CARBON COMPOUNDS
CARBON SULFIDES
CHALCOGENIDES
COMPLEXES
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
ELEMENTS
FULLERENES
HYDROCARBONS
LANTHANUM COMPLEXES
LINE WIDTHS
MAGNETIC RESONANCE
MATHEMATICAL MODELS
NONMETALS
ORGANIC COMPOUNDS
ORGANOMETALLIC COMPOUNDS
RARE EARTH COMPLEXES
RESONANCE
SCANDIUM COMPLEXES
SULFIDES
SULFUR COMPOUNDS
TOLUENE
TRANSITION ELEMENT COMPLEXES