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Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas?
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| Journal | ChemPhysChem |
|---|---|
| Date | Accepted/In press - 12 Oct 2018 |
| Date | E-pub ahead of print - 12 Oct 2018 |
| Date | Published (current) - 31 Oct 2018 |
| Issue number | 23 |
| Volume | 19 |
| Number of pages | 5 |
| Pages (from-to) | 3186-3190 |
| Early online date | 12/10/18 |
| Original language | English |
Abstract
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.
eight pi electrons follows from the extensive resonance between VB structures.
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.
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