Is the isolated pentagon rule merely a suggestion for endohedral fullerenes? The structure of a second egg-shaped endohedral fullerene--Gd3N@C(s)(39663)-C82

Brandon Q Mercado; Christine M Beavers; Marilyn M Olmstead; Manuel N Chaur; Kenneth Walker; Brian C Holloway; Luis Echegoyen; Alan L Balch

doi:10.1021/ja8032263

Is the isolated pentagon rule merely a suggestion for endohedral fullerenes? The structure of a second egg-shaped endohedral fullerene--Gd3N@C(s)(39663)-C82

J Am Chem Soc. 2008 Jun 25;130(25):7854-5. doi: 10.1021/ja8032263. Epub 2008 Jun 3.

Authors

Brandon Q Mercado¹, Christine M Beavers, Marilyn M Olmstead, Manuel N Chaur, Kenneth Walker, Brian C Holloway, Luis Echegoyen, Alan L Balch

Affiliation

¹ Department of Chemistry, University of California, Davis, California 95616, USA.

PMID: 18517200
DOI: 10.1021/ja8032263

Abstract

The structure of Gd3N@Cs(39663)-C82 has been determined through single crystal X-ray diffraction on Gd3N@Cs(39663)-C82.NiII(OEP).2(C6H6) The carbon cage has a distinct egg shape because of the presence of a single pair of fused pentagons at one apex of the molecule. Although 9 IPR structures are available to the C82 cage, one of the 39709 isomeric structures that do not conform to the IPR was found in Gd3N@Cs(39663)-C82. The egg-shaped structure of Gd3N@Cs(39663)-C82 is similar to that observed previously for M3N@Cs(51365)-C84 (M = Gd, Tm, Tb). As noted for other non-IPR endohedral fullerenes, one Gd atom in Gd3N@Cs(39663)-C82 is nestled within the fold of the fused pentagons.