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Molecular aromaticity: a quantum phenomenon

  • Miquel Solà ORCID logo EMAIL logo und Dariusz W. Szczepanik ORCID logo EMAIL logo
Veröffentlicht/Copyright: 15. April 2025
Pure and Applied Chemistry
Aus der Zeitschrift Pure and Applied Chemistry Band 97 Heft 9

Abstract

To celebrate the International Year of Quantum Science and Technology (IYQ), we discuss how the concept of aromaticity emerges from the postulates of quantum mechanics. Based on this discussion, we analyze the case of cyclo [18]carbon, a molecule that was characterized for the first time in 2019 in a scanning tunneling microscope. From the very beginning, this molecule was classified as an aromatic molecule. In the present work, we challenge this classification and provide arguments to classify this molecule as a non-aromatic species.

Keywords: aromatic stabilization energy; C18 ; quantum science and technology; resonance structures; ring currents
Corresponding authors: Miquel Solà, Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany, 69, 17003-Girona, Catalonia, Spain, e-mail: ; and Dariusz W. Szczepanik, K. Guminski Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Kraków, Poland, e-mail:
Article note: A collection of invited papers to celebrate the UN’s proclamation of 2025 as the International Year of Quantum Science and Technology.

Funding source: Departament d’Innovació, Universitats i Empresa, Generalitat de Catalunya

Award Identifier / Grant number: 2021SGR623

Award Identifier / Grant number: ICREA Academia prize 2024 to M.S.

Funding source: Infrastruktura PL-Grid

Award Identifier / Grant number: PLG/2024/017801

Funding source: Ministerio de Ciencia, Innovación y Universidades

Award Identifier / Grant number: PID2023-147424NB-I00

Funding source: Narodowe Centrum Nauki

Award Identifier / Grant number: 2021/42/E/ST4/00332

Acknowledgments

M.S. thanks the financial support from the Agencia Española de Investigación (MCIN/AEI/10.13039/501100011033) for project PID2023-147424NB-I00 and from the Generalitat de Catalunya for Project 2021SGR623 and ICREA Academia prize 2024 to M.S. D.W.S. acknowledges financial support from the National Science Centre, Poland (2021/42/E/ST4/00332) and Polish high-performance computing infrastructure PLGrid (HPC Center: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2024/017801.

  1. Research ethics: Not applicable.

  2. Informed consent: Not applicable.

  3. Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.

  4. Use of Large Language Models, AI and Machine Learning Tools: None declared.

  5. Competing interests: The authors state no conflict of interest.

  6. Research funding: Agencia Española de Investigación (MCIN/AEI/10.13039/501100011033) project PID2023- 147424NB-I00 Generalitat de Catalunya Project 2021SGR623 and ICREA Academia prize 2024 to M.S. National Science Centre, Poland Project 2021/42/E/ST4/00332 Polish high-performance computing infrastructure PLGrid Project PLG/2024/017801.

  7. Data availability: The authors confirm that the data supporting the findings of this study are available within the article.

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Received: 2025-03-25
Accepted: 2025-04-04
Published Online: 2025-04-15
Published in Print: 2025-09-25

© 2025 IUPAC & De Gruyter

Artikel in diesem Heft

  1. Frontmatter
  2. IUPAC Technical Report
  3. Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
  4. Preface
  5. Introduction to the Special Issue of “The International Year of Quantum”
  6. Review Articles
  7. Quantum chemistry of molecules in solution. A brief historical perspective
  8. From Hückel to Clar: a block-localized description of aromatic systems
  9. Exploring potential energy surfaces
  10. Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
  11. Hypothetical heterocyclic carbenes
  12. Is relativistic quantum chemistry a good theory of everything?
  13. When theory came first: a review of theoretical chemical predictions ahead of experiments
  14. Research Articles
  15. Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
  16. Molecular aromaticity: a quantum phenomenon
  17. Using topology for understanding your computational results
  18. The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
  19. Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
https://doi.org/10.1515/pac-2025-0465
Schlagwörter für diesen Artikel
aromatic stabilization energy; C18; quantum science and technology; resonance structures; ring currents

Artikel in diesem Heft

  1. Frontmatter
  2. IUPAC Technical Report
  3. Acid dissociation constants in selected dipolar non-hydrogen-bond-donor solvents (IUPAC Technical Report)
  4. Preface
  5. Introduction to the Special Issue of “The International Year of Quantum”
  6. Review Articles
  7. Quantum chemistry of molecules in solution. A brief historical perspective
  8. From Hückel to Clar: a block-localized description of aromatic systems
  9. Exploring potential energy surfaces
  10. Unlocking the chemistry facilitated by enzymes that process nucleic acids using quantum mechanical and combined quantum mechanics–molecular mechanics techniques
  11. Hypothetical heterocyclic carbenes
  12. Is relativistic quantum chemistry a good theory of everything?
  13. When theory came first: a review of theoretical chemical predictions ahead of experiments
  14. Research Articles
  15. Exploring reaction dynamics involving post-transition state bifurcations based on quantum mechanical ambimodal transition states
  16. Molecular aromaticity: a quantum phenomenon
  17. Using topology for understanding your computational results
  18. The role of ion-pair on the olefin polymerization reactivity of zirconium bis(phenoxy-imine) catalyst: quantum mechanical study and its beyond
  19. Theoretical insights on the structure and stability of the [C2, H3, P, O] isomeric family
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