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Numbering of Fullerenes (IUPAC Recommendations 2005)

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Numbering of Fullerenes (IUPAC Recommendations 2005)

F. Cozzi, W. H. Powell, and C. Thilgen

Pure and Applied Chemistry

Vol. 77, No. 5, pp. 843–923 (2005)

One numbering system, exemplified in this report, for compounds (C50-D5h)[5,6]fullerene.

In 1995, a preliminary survey on numbering and nomenclature for fullerenes was prepared (PAC69, 1411–1434 [1997]). It described two types of names for fullerenes, one proposed by some workers in the field and another one used by the Chemical Abstracts Service (CAS); and two systems for numbering fullerene skeletons, one proposed in a publication by R. Taylor (J. Chem. Soc., Perkin Trans.2, 813–824 [1993]), and one published by CAS (J. Chem. Inf. Comp. Sci.35, 969–978 [1995]). In addition, alternative methods for naming derivatives of fullerenes were discussed. More recently, a document appeared reporting IUPAC recommendations for the nomenclature for the C60-Ih and C70-D5h(6) fullerenes and their derivatives (PAC74, 629–695 [2002]). This report was limited to these fullerenes because there are only a small number of known derivatives of only a few other fullerenes.

This paper contains recommendations for the numbering of fullerenes other than (C60-Ih)[5,6]fullerene and (C70-D5h(6))[5,6]fullerene and contains recommendations for numbering a wide variety of fullerenes of different sizes, with rings of different sizes, from C20 to C120, and of various point group symmetries, including low symmetries such as Cs, Ci, and C1, as well as many fullerenes that have been isolated and well characterized as pristine carbon allotropes or as derivatives. These recommendations are based on the principles established in the earlier publication and aim at the identification of a well-defined and preferably contiguous helical pathway for numbering. Rules for systematically completing the numbering of fullerene structures for which a contiguous numbering pathway becomes discontiguous are presented.

www.iupac.org/publications/pac/2005/7705/7705x0843.html

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Published Online: 2009-09-01
Published in Print: 2005-09

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