Aromatic Borozene

TL;DR

This paper predicts a new aromatic inorganic molecule, borozene (B12H6), with properties similar to benzene, including planarity, aromaticity, and high magnetic susceptibility, based on theoretical calculations.

Contribution

It introduces borozene, a novel aromatic boron-based molecule, expanding the understanding of inorganic aromatic compounds through theoretical predictions.

Findings

Borozene is predicted to be planar and aromatic.

Borozene has a magnetic susceptibility three times larger than benzene.

Fused borozene molecules can form larger aromatic structures.

Abstract

Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has remarkably similar properties to the well-known benzene. Borozene is planar, possesses a large first excitation energy, D3h symmetry, and more importantly is aromatic. Furthermore, the calculated anisotropy of the magnetic susceptibility of borozene is three times larger in absolute value than for benzene. Finally, we can show that borozene molecules may be fused together to give larger aromatic compounds with even larger anisotropic susceptibilities.