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

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JournalChemPhysChem
DateAccepted/In press - 12 Oct 2018
DateE-pub ahead of print - 12 Oct 2018
DatePublished (current) - 31 Oct 2018
Issue number23
Volume19
Number of pages5
Pages (from-to)3186-3190
Early online date12/10/18
Original languageEnglish

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.

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