JPCA: La2@C72 and Sc2@C72: Computational Characterizations

J. Phys. Chem. A, ASAP Article 10.1021/jp055894u S1089-5639(05)05894-9
Web Release Date: January 26, 2006

Copyright © 2006 American Chemical Society

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

Abstract:

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.