La-2@C-72 and Sc-2@C-72: Computational characterizations
Paul v. R. Schleyer
- 化学化工－已发表论文 
The La-2@C-72 and SC2@C-72 metallofullerenes have been characterized by systematic density functional computations. On the basis of the most stable geometry of 39 C-72 hexaanions and the computed energies of the best endofullerene candidates, the experimentally isolated La-2@C-72 species was assigned the structure coded #10611. The good agreement between the computed and the experimental C-13 chemical shifts for La-2@C-72 further supports the literature assignment (Kato, H.; Taninaka, A.; Sugai, T., Shinohara. H. J. Am. Chem. Soc. 2003, 125, 7782). The geometry, IR vibrational frequencies, and C-13 chemical shifts of Sc-2@C-72 were predicted to assist its future experimental characterization.