title: [14]Annulene: cis/trans isomerization via two-twist and nondegenerate planar bond shifting and Möbius conformational minima.
abstract: Mechanisms linking dihydrooctalenes and the corresponding [14]annulene isomers have been investigated computationally. CCSD(T)/cc-pVDZ//BHLYP/6-31G* calculations suggest that the cis/trans isomerization steps required by these mechanisms can occur with reasonable activation barriers by pi-bond shifting, in some cases with two-twist topology, and in others in a planar but nondegenerate fashion. In addition, numerous Mobius conformational minima were located for [14]annulene isomers directly related to the mechanisms studied.
authors.affiliation: Department of Chemistry, University of San Francisco, 2130 Fulton Street, San Francisco, California 94117, USA.
authors.forename: Tobechi
authors.initials: T
authors.lastname: Okoronkwo
authors.forename: Phuong T
authors.initials: PT
authors.lastname: Nguyen
authors.forename: Claire
authors.initials: C
authors.lastname: Castro
authors.forename: William L
authors.initials: WL
authors.lastname: Karney