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M2@C79N (M = Y, Tb): isolation and characterization of stable endohedral metallofullerenes exhibiting M-M bonding interactions inside aza[80]fullerene cages.

Zuo, Tianming and Xu, Liaosa and Beavers, Christine M. and Olmstead, Marilyn M. and Fu, Wujun and Crawford, T. Daniel and Balch, Alan L. and Dorn, Harry C. (2008) M2@C79N (M = Y, Tb): isolation and characterization of stable endohedral metallofullerenes exhibiting M-M bonding interactions inside aza[80]fullerene cages. Journal of the American Chemical Society, 130 (39). pp. 12992-7. ISSN 1520-5126

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Official URL: http://pubs.acs.org/doi/full/10.1021/ja802417d

Abstract

Y2@C79N and Tb2@C79N have been prepared by conducting the Kratschmer-Huffman electric-arc process under 20 Torr of N2 and 280 Torr of He with metal oxide-doped graphite rods. These new heterofullerenes were separated from the resulting mixture of empty cage fullerenes and endohedral fullerenes by chemical separation and a two-stage chromatographic process. Crystallographic data for Tb2@C79N x Ni(OEP) x 2 C6H6 demonstrate the presence of an 80-atom cage with idealized I(h) symmetry and two, widely separated Tb atoms inside with a Tb-Tb separation of 3.9020(10) A for the major terbium sites. The EPR spectrum of the odd-electron Y2@C79N indicates that the spin density largely resides on the two equivalent yttrium ions. Computational studies on Y2@C79N suggest that the nitrogen atom resides at a 665 ring junction in the equator on the fullerene cage and that the unpaired electron is localized in a bonding orbital between the two yttrium ions of this stable radical. Thus, the Tb-Tb bond length of the single-electron bond is an exceedingly long metal-metal bond.

Item Type:Article
Subjects:Physical Science > Nanophysics
ID Code:68
Deposited By:Lesley Tobin
Deposited On:06 Jan 2009 16:22
Last Modified:12 Feb 2009 14:13

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