Energetics of the Stone–Wales pyracylene transformation
- 1 January 1992
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 10,p. 1665-1666
- https://doi.org/10.1039/p29920001665
Abstract
Semiempirical and ab initio calculations show that the Stone–Wales (pyracylene) rearrangement of the chiral form of the C28 fullerene cage has a large activation energy [525 (PM3) or 664 (STO-3G) kJ mol–1] and proceeds via a totally asymmetric transition state.Keywords
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