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Molecular Magnetic Response and Aromaticity

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 28 February 2026 | Viewed by 489

Special Issue Editor


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Guest Editor
Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca 62210, Mexico
Interests: aromaticity; cluster aromaticity; magnetically induced current densities; magnetic shielding

Special Issue Information

Dear Colleagues,

Magnetic response properties have long been used as diagnostic tools to evaluate aromaticity in molecular systems. Techniques such as magnetically induced current density analysis and magnetic susceptibility tensors are central to the ring current model, which connects electron delocalization with quantifiable magnetic behavior. However, more research into systems containing heteroatoms, transition metals, and three-dimensional frameworks has exposed significant challenges in applying magnetic criteria. Complex anisotropic responses and the interplay between local and global current pathways often complicate the interpretation of aromaticity based solely on magnetic response calculations.

Despite these challenges, magnetic properties remain crucial for assessing electron delocalization and aromatic character, particularly when combined with complementary energetic and electronic descriptors. This Special Issue welcomes contributions that address both methodological advancements and critical assessments of magnetic criteria for aromaticity, with applications to diverse systems such as boron clusters, organometallic compounds, and non-planar π-conjugated molecules. We aim to obtain a deeper understanding of the opportunities and limitations of magnetic response in contemporary studies of aromaticity.

Dr. Mesías Orozco-Ic
Guest Editor

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Keywords

  • aromaticity
  • magnetic response calculations
  • magnetic shielding
  • magnetically induced current densities.

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Published Papers (1 paper)

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Research

13 pages, 2492 KB  
Article
Interpreting Ring Currents from Hückel-Guided σ- and π-Electron Delocalization in Small Boron Rings
by Dumer S. Sacanamboy, Williams García-Argote, Rodolfo Pumachagua-Huertas, Carlos Cárdenas, Luis Leyva-Parra, Lina Ruiz and William Tiznado
Molecules 2025, 30(17), 3566; https://doi.org/10.3390/molecules30173566 - 31 Aug 2025
Viewed by 315
Abstract
The aromaticity of small boron clusters remains under scrutiny due to persistent inconsistencies between magnetic and electronic descriptors. Here, we reexamine B3, B3+, B4, B42+, and B42− using a multidimensional [...] Read more.
The aromaticity of small boron clusters remains under scrutiny due to persistent inconsistencies between magnetic and electronic descriptors. Here, we reexamine B3, B3+, B4, B42+, and B42− using a multidimensional approach that integrates Adaptive Natural Density Partitioning, Electron Density of Delocalized Bonds, magnetically induced current density, and the z-component of the induced magnetic field. We introduce a model in which σ-aromaticity arises from two distinct delocalization topologies: a radial 2e σ-pathway and a tangential multicenter circuit formed by alternating filled and vacant sp2 orbitals. This framework accounts for the evolution of aromaticity upon oxidation or reduction, preserving coherence between electronic structure and magnetic response. B3 features cooperative radial and tangential σ-delocalization, together with a delocalized 2e π-bond, yielding robust double aromaticity. B3+ retains σ- and π-aromaticity, but only via a tangential 6e σ-framework, leading to a more compact delocalization and slightly attenuated ring currents. In B4, the presence of a radial 2e σ-bond and a 4c–2e π-bond confers partial aromatic character, while the tangential 8e σ-framework satisfies the 4n rule and induces a paratropic current. In contrast, B42+ lacks the radial σ-component but retains a tangential 8e σ-circuit and a 2e 4c–2e π-bond, leading to a σ-antiaromatic and π-aromatic configuration. Finally, B42−, exhibits delocalized π- and σ-circuits, yielding consistent diatropic ring currents, which confirms its fully doubly aromatic nature. Altogether, this analysis underscores the importance of resolving σ-framework topology and demonstrates that, when radial and tangential contributions are correctly distinguished, Hückel’s rule remains a powerful tool for interpreting aromaticity in small boron rings. Full article
(This article belongs to the Special Issue Molecular Magnetic Response and Aromaticity)
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