Circular dichroism of molecular aggregates: A tutorial

In this tutorial, we guide the reader through two alternative approaches to the calculation of circular dichroism (CD) spectra of chiral supramolecular assemblies of non-chiral chromophores. The two seemingly different approaches rely on the same basic approximations and are therefore expected to lead to similar results. For a dimer, we obtain explicit analytic expressions for the CD responses in the two approaches and demonstrate the perfect equivalence of the two methods. Numerical results for larger systems further validate this result. We hope that this tutorial will help young students and scientists entering the field to approach the fascinating topic of supramolecular chirality.

Automated summary

In this tutorial, we present two alternative methods for calculating the circular dichroism (CD) spectra of non-chiral chromophores in chiral supramolecular assemblies. Despite their apparent differences, these two approaches are based on the same underlying approximations, and are expected to yield similar results. By providing explicit analytical expressions for the CD responses of a dimer in both approaches, we demonstrate their perfect equivalence. Numerical results for larger systems further validate this outcome. This tutorial aims to provide young students and scientists entering the field with a useful introduction to the fascinating topic of supramolecular chirality.