Combined topological and energy analysis of the annealing process in fullerene formation. Stone–Wales interconversion pathways among IPR isomers of higher fullerenes
- 1 January 1998
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 4,p. 943-950
- https://doi.org/10.1039/a706423c
Abstract
An algorithm for finding all the possible products from consecutive generalized Stone–Wales (GSW) rearrangements of any fullerene or closed cage precursor has been developed. Combined with energy-minimization, the program provides a versatile tool for the analysis of extremely complex interconversion pathways in the annealing process of fullerene formation. This paper presents results of the following preliminary applications of the program: (1) identification of the shortest pathway from Wang’s C60 cage precursor to [60-Ih]fullerene, (2) availability of GSW cascades for a large number of sixty-carbon cage precursors leading to [60-Ih]fullerene, (3) generation of interconversion pathways among IPR isomers of higher [n]fullerenes (n = 78, 80, 82, 84, 90), and (4) enumeration of fullerene isomers. The pathways map of [84]fullerene solved the pending problem of why the high-energy isomer, [84-D2d(I)]fullerene, has been detected using a helium-labelling technique in the product mixture and confirmed by IGOR calculation: this particular isomer is the dead-end product of a downhill bypath.Keywords
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