Energetics and isomerisation pathways of a lower fullerene. The Stone–Wales map for C40
- 1 January 1995
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions
- Vol. 91 (10) , 1421-1423
- https://doi.org/10.1039/ft9959101421
Abstract
Graph-theoretical and semi-empirical quantum-chemical results are combined to give a picture of the energetics and isomerisations of a typical lower fullerene, C40. 38 of the 40 distinct fullerene isomers of C40 are connected by Stone–Wales (pyracylene) transformations; the isomer of lowest total energy (as calculated by the QCFF/PI method) has the smallest number of fused pentagon pairs, and elimination of pentagon adjacencies by successive pyracylene rearrangements takes all other connected C40 fullerenes downhill to the optimal isomer.Keywords
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