Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas?

Research output: Contribution to journalArticlepeer-review


It is shown, on the example of the monocyclic cyclononatetraenyl cation, C9H9+, that the fully-variational optimization of modern ab initio wavefunctions based on spin-coupled generalized valence bond (SCGVB) theory vindicates, in a surprising level of detail, essential features of Heilbronner’s ideas for the electronic structure of Möbius annulenes such as the arrangement of overlapping carbon 2p atomic orbitals along a Möbius strip, leading to a phase inversion between the first and last orbitals. In the SCGVB description, the aromaticity of this Möbius system with
eight pi electrons follows from the extensive resonance between VB structures.
Original languageEnglish
Pages (from-to)3186-3190
Number of pages5
Issue number23
Early online date12 Oct 2018
Publication statusPublished - 31 Oct 2018

Bibliographical note

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

Cite this