Is the [9]annulene cation a Mobius annulene?

Bucher, G. , Grimme, S., Huenerbein, R., Auer, A.A., Mucke, E., Kohler, F., Siegwarth, J. and Herges, R. (2009) Is the [9]annulene cation a Mobius annulene? Angewandte Chemie (International Edition), 48(52), pp. 9971-9974. (doi:10.1002/anie.200900886)

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Abstract

Does it do the twist? High-level theoretical calculations show that the [9]annulene cation exists in two isomers: a twisted 4n electron Möbius aromatic compound, and a non-twisted boat-like Hückel conformation (see scheme). The latter form was detected by laser flash photolysis experiments; an example of a stable, charged, or uncharged parent Möbius annulene is still elusive.

Item Type:Articles
Keywords:annulenes, aromatic-hydrocarbon, aromaticity, behavior, computations, density functional calculations, density-functional theory, energy, huckel, laser flash photolysis, Mobius arenes, perturbation-theory, twist
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Bucher, Dr Goetz
Authors: Bucher, G., Grimme, S., Huenerbein, R., Auer, A.A., Mucke, E., Kohler, F., Siegwarth, J., and Herges, R.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Angewandte Chemie (International Edition)
Journal Abbr.:Angew Chem. Int. Ed. Eng.l
Publisher:Wiley - V C H Verlag GmbH & Co. KGaA
ISSN:1433-7851
ISSN (Online):1521-3773
Published Online:24 November 2009

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