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.

Circular dichroism of molecular aggregates: A tutorial / Bertocchi, Francesco; Sissa, Cristina; Painelli, Anna. - In: CHIRALITY. - ISSN 0899-0042. - 2023:(2023), pp. 1-11. [10.1002/chir.23565]

Circular dichroism of molecular aggregates: A tutorial

Bertocchi, Francesco;Sissa, Cristina;Painelli, Anna
2023-01-01

Abstract

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.
2023
Circular dichroism of molecular aggregates: A tutorial / Bertocchi, Francesco; Sissa, Cristina; Painelli, Anna. - In: CHIRALITY. - ISSN 0899-0042. - 2023:(2023), pp. 1-11. [10.1002/chir.23565]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11381/2947812
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