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.
Text
sc-moebius.pdf - Author Accepted Manuscript Download (6MB) |
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: | |
URI: | https://livrepository.liverpool.ac.uk/id/eprint/3027468 |