Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π Bonding
displaying anomalous, strongly covalent character and minimal ionic contribution. We introduce a novel ring-based reactivity descriptor combining the Fukui function and electronic delocalization, which accurately predicts binding energies. In addition, a local topological indicator shows a strong correlation with cation-PAH interactions and enables reliable predictions for graphene. Overall, our results demonstrate that aromaticity alone does not govern cation binding, but its interplay with local reactivity and topology is decisive, providing a unified framework that bridges chemical topology and computational chemistry.
Authors
- Miquel Solà (ORCID: https://orcid.org/0000-0002-1917-7450)
- Albert Poater (ORCID: https://orcid.org/0000-0002-8997-2599)
- Omkar Charapale
- Sergio Posada‐Pérez
Institutions
- Vrije Universiteit Brussel (BE)
- Universitat de Girona (ES)
Publication Details
- Journal
- Journal of Computational Chemistry
- Published
- 2026-04-13
- DOI
- https://doi.org/10.1002/jcc.70337
- Primary Topic
- Synthesis and Properties of Aromatic Compounds
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Universitat de Girona
- Ministerio de Ciencia, Innovación y Universidades
- European Commission
- Generalitat de Catalunya
- Institució Catalana de Recerca i Estudis Avançats
- Barcelona Supercomputing Center
- California State University, Chico
- Horizon 2020 Framework Programme
- Agencia Estatal de Investigación
- Departament d'Empresa i Coneixement, Generalitat de Catalunya