Issue 10, 1992

Energetics of the Stone–Wales pyracylene transformation

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.

Article information

Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1992, 1665-1666

Energetics of the Stone–Wales pyracylene transformation

P. W. Fowler and J. Baker, J. Chem. Soc., Perkin Trans. 2, 1992, 1665 DOI: 10.1039/P29920001665

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