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Interpreting Ring Currents from Hückel-Guided σ- and π-Electron Delocalization in Small Boron Rings.

Dumer S Sacanamboy1,2, Williams García-Argote2, Rodolfo Pumachagua-Huertas3

  • 1Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, Universidad Andrés Bello, República 275, Santiago 837014, Chile.

Molecules (Basel, Switzerland)
|September 13, 2025
PubMed
Summary
This summary is machine-generated.

This study clarifies aromaticity in small boron clusters by analyzing electronic and magnetic properties. A new model reveals distinct σ-delocalization pathways, explaining aromaticity changes in charged and neutral boron rings.

Keywords:
AdNDPEDDB analysisaromaticityboron clustersmagnetically induced current density

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Aromaticity in small boron clusters is debated due to conflicting magnetic and electronic data.
  • Existing models struggle to consistently explain the aromatic behavior of boron rings.
  • Understanding boron cluster aromaticity is crucial for designing novel materials.

Purpose of the Study:

  • To resolve inconsistencies in the description of aromaticity for small boron clusters (B3-, B3+, B4, B42+, B42-).
  • To introduce a new theoretical framework for understanding σ-aromaticity based on delocalization topologies.
  • To establish a coherent link between electronic structure and magnetic response in boron systems.

Main Methods:

  • Employed a multidimensional approach integrating Adaptive Natural Density Partitioning (ANDP) and Electron Density of Delocalized Bonds (EDDB).
  • Analyzed magnetically induced current density and the z-component of the induced magnetic field.
  • Developed a model distinguishing radial and tangential σ-delocalization pathways.

Main Results:

  • B3- exhibits robust double aromaticity through cooperative radial/tangential σ-delocalization and a π-bond.
  • B42- shows fully doubly aromatic character with delocalized π- and σ-circuits.
  • The study successfully correlates electronic structure, σ-framework topology, and magnetic properties across various boron clusters.

Conclusions:

  • A new model of σ-aromaticity, considering radial and tangential delocalization, reconciles electronic and magnetic descriptors for boron clusters.
  • Hückel's rule remains applicable for interpreting aromaticity in small boron rings when σ-framework topology is properly resolved.
  • The findings provide a unified understanding of aromaticity evolution in boron clusters upon oxidation or reduction.