Probing Aromaticity of Borozene Through Optical and Dielectric Response: A Theoretical Study

TL;DR

This theoretical study predicts the optical and dielectric properties of borozene, a novel boron-based aromatic compound, to aid future experimental characterization and to assess its aromaticity.

Contribution

It provides detailed electronic structure calculations of borozene's optical absorption and polarizability using advanced quantum chemical methods, linking these properties to aromaticity.

Findings

Predicted optical absorption spectrum features

Calculated static dipole polarizability values

Proposed optical and dielectric signatures of aromaticity

Abstract

In this work, we report electronic structure calculations aimed at computing the linear optical absorption spectrum, and static dipole polarizablity of a newly proposed boron-based planar aromatic compound borozene (B_12H_6$. For the purpose, we use the semiempirical INDO model Hamiltonian, accompanied by large-scale correlation calculations using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach. We present detailed predictions about the energetics, polarization properties, and the nature of many-particle states contributing to various peaks in the linear absorption spectrum. Our results can be used to characterize this material in future optical absorption experiments. We also argue that one can deduce the aromaticity of the cluster from the optical absorption and static polarizability results.