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

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Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas? / Karadakov, Peter Borislavov; Cooper, David L.

In: ChemPhysChem, Vol. 19, No. 23, 31.10.2018, p. 3186-3190.

Research output: Contribution to journalArticlepeer-review

Harvard

Karadakov, PB & Cooper, DL 2018, 'Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas?', ChemPhysChem, vol. 19, no. 23, pp. 3186-3190. https://doi.org/10.1002/cphc.201800884

APA

Karadakov, P. B., & Cooper, D. L. (2018). Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas? ChemPhysChem, 19(23), 3186-3190. https://doi.org/10.1002/cphc.201800884

Vancouver

Karadakov PB, Cooper DL. Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas? ChemPhysChem. 2018 Oct 31;19(23):3186-3190. https://doi.org/10.1002/cphc.201800884

Author

Karadakov, Peter Borislavov ; Cooper, David L. / Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas?. In: ChemPhysChem. 2018 ; Vol. 19, No. 23. pp. 3186-3190.

Bibtex - Download

@article{d1c4903c02f0425ca2f08752d5d85de9,
title = "Does the Electronic Structure of M{\"o}bius Annulenes Follow Heilbronner{\textquoteright}s Ideas?",
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{\textquoteright}s ideas for the electronic structure of M{\"o}bius annulenes such as the arrangement of overlapping carbon 2p atomic orbitals along a M{\"o}bius strip, leading to a phase inversion between the first and last orbitals. In the SCGVB description, the aromaticity of this M{\"o}bius system witheight pi electrons follows from the extensive resonance between VB structures.",
author = "Karadakov, {Peter Borislavov} and Cooper, {David L.}",
note = "{\textcopyright} 2018 Wiley-VCH Verlag GmbH & Co. KGaA. This is an author-produced version of the published paper. Uploaded in accordance with the publisher{\textquoteright}s self-archiving policy. Further copying may not be permitted; contact the publisher for details.",
year = "2018",
month = oct,
day = "31",
doi = "10.1002/cphc.201800884",
language = "English",
volume = "19",
pages = "3186--3190",
journal = "ChemPhysChem",
issn = "1439-4235",
publisher = "Wiley-VCH Verlag",
number = "23",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - Does the Electronic Structure of Möbius Annulenes Follow Heilbronner’s Ideas?

AU - Karadakov, Peter Borislavov

AU - Cooper, David L.

N1 - © 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.

PY - 2018/10/31

Y1 - 2018/10/31

N2 - 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 witheight pi electrons follows from the extensive resonance between VB structures.

AB - 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 witheight pi electrons follows from the extensive resonance between VB structures.

U2 - 10.1002/cphc.201800884

DO - 10.1002/cphc.201800884

M3 - Article

VL - 19

SP - 3186

EP - 3190

JO - ChemPhysChem

JF - ChemPhysChem

SN - 1439-4235

IS - 23

ER -