Karadakov, Peter Borislavov orcid.org/0000-0002-2673-6804 and Cooper, David L. (2018) Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas? ChemPhysChem. pp. 3186-3190. ISSN 1439-4235
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 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. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 12 Oct 2018 14:50 |
Last Modified: | 16 Oct 2024 15:11 |
Published Version: | https://doi.org/10.1002/cphc.201800884 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1002/cphc.201800884 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:137084 |