Does the electronic structure of Möbius annulenes follow Heilbronner’s ideas?

Karadakov, PB and Cooper, DL ORCID: 0000-0003-0639-0794 (2018) Does the electronic structure of Möbius annulenes follow Heilbronner’s ideas? ChemPhysChem, 19 (23). pp. 3186-3190.

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Abstract

It is shown, on the example of the monocyclic cyclononatetraenyl cation, C₉HC₉⁺, 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 π electrons follows from the extensive resonance between VB structures.

Item Type:	Article
Uncontrolled Keywords:	Möbius strips, annulenes, aromaticity, spin-coupled generalized valence bond theory (SCGVB), complete active space self-consistent field theory
Depositing User:	Symplectic Admin
Date Deposited:	15 Oct 2018 10:06
Last Modified:	19 Jan 2023 01:14
DOI:	10.1002/cphc.201800884
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3027468