Relative Populations of Non-Isomeric Metallofullerenes: La@C76(Td) Vs. La2@C76(Cs,17490)

Wednesday, May 14, 2014: 14:40
Bonnet Creek Ballroom XI, Lobby Level (Hilton Orlando Bonnet Creek)
Z. Slanina, S. L. Lee (DCB NCCU), S. Nagase (Fukui Institute for Fundamental Chemistry), and T. Akasaka (Tokyo Gakugei University)
Very recently, a new member of the lanthanum-containing metallofullerene family has been isolated and its structure determined from X-ray crystallographic analysis, namely [1] La2@C76(Cs,17490), even with two pairs of connected pentagons, hence violating the isolated-pentagon rule (IPR). In order to explain the interesting observation, a computational treatment is suggested for evaluations of the relative populations of non-isomeric metallofullerenes. As a comparative reference structure, the most stable La@C76 isomer is selected - the IPR-C76(Td)-cage based endohedral La@C76(Td). It is found that in the relevant temperature region the La2@C76(Cs,17490) species should be considerably more populated compared to La@C76(Td). The new computational stability treatment is applicable to a wider spectrum of non-isomeric metallofullerenes.

[1] M. Suzuki, N. Mizorogi, T. Yang, F. Uhlik, Z. Slanina, X. Zhao, M. Yamada, Y. Maeda, T. Hasegawa, S. Nagase, X. Lu, T. Akasaka, Chem. Eur. J. 19, doi:10.1002/chem.201302821 (2013).