This is a preview of subscription content, access via your institution
Access options
Access Nature and 54 other Nature Portfolio journals
Get Nature+, our best-value online-access subscription
$29.99 / 30 days
cancel any time
Subscribe to this journal
Receive 51 print issues and online access
$199.00 per year
only $3.90 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
Data availability
The isosurfaces of current density at J(r) = 0.0003 a.u. (Supplementary Fig. 1), the profile and isosurface plots of the current density of benzene at different values (Supplementary Fig. 2), and details of the computational methods used to perform the present work are presented in the Supplementary Information.
References
Badri, Z. & Foroutan-Nejad, C. Unification of ground-state aromaticity criteria—structure, electron delocalization, and energy—in light of the quantum chemical topology. Phys. Chem. Chem. Phys. 18, 11693–11699 (2016).
Boronski, J. T. et al. A crystalline tri-thorium cluster with σ-aromatic metal–metal bonding. Nature 598, 72–75 (2021).
Chen, Z., Wannere, C. S., Corminboeuf, C., Puchta, R. & von Ragué Schleyer, P. Nucleus-independent chemical shifts (NICS) as an aromaticity criterion. Chem. Rev. 105, 3842–3888 (2005).
Stanger, A. Nucleus-independent chemical shifts (NICS): distance dependence and revised criteria for aromaticity and antiaromaticity. J. Org. Chem. 71, 883–893 (2006).
Lazzeretti, P. Assessment of aromaticity via molecular response properties. Phys. Chem. Chem. Phys. 6, 217–223 (2004).
Eulenstein, A. R. et al. Substantial π-aromaticity in the anionic heavy-metal cluster [Th@Bi12]4−. Nat. Chem. 13, 149–155 (2021).
Foroutan-Nejad, C., Vícha, J. & Ghosh, A. Relativity or aromaticity? A first-principles perspective of chemical shifts in osmabenzene and osmapentalene derivatives. Phys. Chem. Chem. Phys. 22, 10863–10869 (2020).
Vı́cha, J. et al. Relativistic heavy-neighbor-atom effects on NMR shifts: concepts and trends across the periodic table. Chem. Rev. 120, 7065–7103 (2020).
Keith, T. A. in The Quantum Theory of Atoms in Molecules (eds Matta, C. F. & Boyd, R. J.) 61–94 (Wiley, 2007).
Foroutan-Nejad, C. Interatomic magnetizability: a QTAIM-based approach toward deciphering magnetic aromaticity. J. Phys. Chem. A 115, 12555–12560 (2011).
Fliegl, H., Jusélius, J. & Sundholm, D. Gauge-origin independent calculations of the anisotropy of the magnetically induced current densities. J. Phys. Chem. A 120, 5658–5664 (2016).
Badri, Z. et al. All-metal aromaticity: revisiting the ring current model among transition metal clusters. J. Chem. Theory Comput. 9, 4789–4796 (2013).
Conradie, J., Foroutan-Nejad, C. & Ghosh, A. Norcorrole as a delocalized, antiaromatic system. Sci. Rep. 9, 4852 (2019).
Janda, T. & Foroutan‐Nejad, C. Why is benzene unique? Screening magnetic properties of C6H6 isomers. ChemPhysChem 19, 2357–2363 (2018).
Zhao, L., Grande-Aztatzi, R., Foroutan-Nejad, C., Ugalde, J. M. & Frenking, G. Aromaticity, the Hückel 4 n+2 rule and magnetic current. ChemistrySelect 2, 863–870 (2017).
Acknowledgements
Computational resources were provided by CESNET (LM2015042) and the CERIT Scientific Clouds (LM2015085). This research was funded in whole by National Science Centre, Poland 2020/39/B/ST4/02022. For the purpose of open access, the authors have applied a CC-BY public copyright license to any Author Accepted Manuscript (AAM) version arising from this submission. We thank J. Koča for his support for science in the Czech Republic and his personal support of our work.
Author information
Authors and Affiliations
Contributions
B.J.R.C. performed all computations with ReSpect including integration of current densities and assessing the molecular orbital contributions to the current intensity. C.F.-N. performed QTAIM analyses and wrote the paper.
Corresponding author
Ethics declarations
Competing interests
The authors declare no competing interests.
Additional information
Publisher’s note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Supplementary information
Supplementary Information
This file contains Supplementary Figs. 1, 2, Methods and References.
Rights and permissions
About this article
Cite this article
Cuyacot, B.J.R., Foroutan-Nejad, C. [{Th(C8H8)Cl2}3]2− is stable but not aromatic. Nature 603, E18–E20 (2022). https://doi.org/10.1038/s41586-021-04319-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1038/s41586-021-04319-z
This article is cited by
-
3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives
Nature Communications (2022)
-
Reply to: [{Th(C8H8)Cl2}3]2− is stable but not aromatic
Nature (2022)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.