Bowl-to-bowl inversion in polynuclear aromatic hydrocarbons with curved surfaces: an ab initio study

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.