A Hückel Theory Perspective on Möbius Aromaticity
2013
McKee, William C. | Wu, Judy, I. | Rzepa, H. S. (Henry S.) | Schleyer, Paul von Ragué
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.
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