title: A Hückel theory perspective on Möbius aromaticity.
abstract: Heilbronner's Hückel molecular orbital treatment of Möbius 4n-π annulenes is revisited. When uneven twisting in π-systems of small Möbius rings is accounted for, their resonance energies become comparable to iso-π-electronic linear alkenes with the same number of carbon atoms. Larger Möbius rings distribute π-twisting more evenly but exhibit only modest aromatic stabilization. Dissected nucleus independent chemical shifts (NICS), based on the LMO (localized molecular orbital)-NICS(0)π index confirm the magnetic aromaticity of the Möbius annulenes considered.
authors.affiliation: Center for Computational Chemistry, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2525, USA. schleyer@chem.uga.edu
authors.forename: William C
authors.initials: WC
authors.lastname: McKee
authors.forename: Judy I
authors.initials: JI
authors.lastname: Wu
authors.forename: Henry S
authors.initials: HS
authors.lastname: Rzepa
authors.forename: Paul von Ragué
authors.initials: Pv
authors.lastname: Schleyer