Bowl-to-bowl inversion in polynuclear aromatic hydrocarbons with curved surfaces: an ab initio study
- 1 January 1994
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 12,p. 1497-1499
- https://doi.org/10.1039/c39940001497
Abstract
Ab initio calculations predict planar transition states for bowl-to-bowl inversions in corannulene, ethenocorannulene and semibuckminsterfullerene with barriers of 14.4, 34.4 and ca. 74 kcal mol–1, (1 cal = 4.184 J), respectively, but a non-planar transition states for 1,2-dihydrocorannulene with a barrier of 10.9 kcal mol–1.Keywords
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