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A Double-Twist Möbius-Aromatic Conformation of [14]Annulene

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posted on 13.10.2005, 00:00 by Henry S. Rzepa
B3LYP and KMLYP/6-31G(d) calculations predict a double-helical and chiral conformation of [14]annulene with the topological properties of a double-twist Möbius band as highly aromatic; its energy with respect to the known Hückel-aromatic conformation is predicted to be stabilized by suitable ring substitution.