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

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 B₄^2- 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

SUBMITTER: Sacanamboy DS 

PROVIDER: S-EPMC12430551 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature