Aromaticity of Singlet and Triplet Boron Disk-like Clusters: A Test for Electron Counting Aromaticity Rules

Abstract

Boron clusters are polyhedral boron-containing structures that have unique features and properties. The disk-like boron clusters are among the most fascinating boron cluster forms. These clusters have a molecular orbital (MO) distribution similar to the one derived from the simple particle-on-a-disk model. In this model, the MOs come in pairs except for m = 0. Disk-like boron clusters in their singlet ground state are aromatic when they reach a closed-shell structure. One could expect that disk-like aromatic boron clusters in the singlet state, when acquiring or releasing two electrons, may also be aromatic in the lowest-lying triplet state. We use magnetically induced current densities and bond current strengths to analyze the aromatic character of a series of disk-like boron clusters. Our results show that, with the exception of triplet 3B19-, the disk-like boron clusters follow Hückel and Baird's rules if one considers the different MOs grouped by their symmetry. We also found that if the lowest-lying triplet state in disk-like boron clusters is aromatic, this triplet state is the ground state for this species.