Metallofullerenes Sc-2@C-82(I, II) and Sc-2@C-86(I, II): isolation and spectroscopic studies

The first isolation of Sc-2@C-82(I, II) and Sc-2@C-86(I, II) and their char acterization by UV-Vis-NIR absorption spectroscopy are reported. The absorp tion spectra of Sc-2@C-82(I) and Sc-2@C-86(I) are markedly different from t hose of Sc-2@C-82(II) and Sc-2@C-86(II), respectively, indicating that the electronic structures of di-scandium metallofullerenes are dominated by the fullerene cages rather than the encapsulated atoms. Both UV-Vis-NIR absorp tion spectrometry and theoretical studies suggest that Sc-2@C-82(I) is a sm all band-gap metallofullerene. Furthermore, an ab initio calculation reveal s that its electronic structure can be described as Sc-2(4+)@C-82(4)- simil ar to Sc-2@C-82. (C) 1999 Elsevier Science B.V. All rights reserved.