A New Effective Search Algorithm for C60Rn Structure: Cones Product Strategy

Tatsuo TOIDA*, Katsumi UCHIDA, Tadahiro ISHII and Hirofumi YAJIMA

Department of Applied Chemistry, Faculty of Science, Tokyo University of Science
Kagurazaka, Shinjuku-ku, Tokyo 162-8601, Japan

(Received: October 11, 2004; Accepted for publication: July 7, 2005; Published on Web: February 2, 2007)

This work describes a computer aided search program for multi-adduct fullerene C60 Rn structures by tracing the family tree of precursors and derivatives of all physically possible multi-adductions (Geometrical Evolution Graph). We developed a new searching algorithm, named Cones Product Strategy (Figure 2), based on the multi-dimensional network pathways. When applied to the highly symmetrical hexa-adduct C60 we obtained 3 possible pathways to hexa-adduct descendants. Th symmetrical hexa-adduct is the only hexa-adduct that is able to be derived from e and trans-1 bis-adduct isomers (Figures 3, 4). D3 symmetrical hexa-adduct is the only hexa-adduct that is able to be derived from the tris-adduct 0x0200 0081 that is the only tris-adduct able to be derived from e, trans-3 and trans-2 bis-adduct (Figures 5, 6). D3d symmetrical hexa-adduct is the only hexa-adduct that is able to be derived from the tris-adduct 0x0001 2001 whose structure has a very simple biconical zone (Figures 7, 8). This algorithm could facilitate the development of new complex chemical structures.

Keywords: Fullerene, Multi-adduct, Hexa-adduct, Geometrical evolution graph, Cones product strategy


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