J. Phys. Chem. A, ASAP Article 10.1021/jp055894u S1089-5639(05)05894-9
Web Release Date: January 26, 2006
La2@C72 and Sc2@C72: Computational Characterizations
Zdenk Slanina,* Zhongfang Chen,* Paul v. R. Schleyer, Filip Uhlík, Xin Lu, and Shigeru Nagase
Department of Theoretical Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Aichi, Japan, Department of Chemistry and Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602-2525, Department of Physical and Macromolecular Chemistry, School of Science, Charles University, 128 43 Prague 2, Czech Republic, and Department of Chemistry, Xiamen University, Xiamen 361005, China
Received: October 14, 2005
In Final Form: December 11, 2005
The La2@C72 and Sc2@C72 metallofullerenes have been characterized by systematic density functional computations. On the basis of the most stable geometry of 39 C72 hexaanions and the computed energies of the best endofullerene candidates, the experimentally isolated La2@C72 species was assigned the structure coded #10611. The good agreement between the computed and the experimental 13C chemical shifts for La2@C72 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 13C chemical shifts of Sc2@C72 were predicted to assist its future experimental characterization.