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Circular dichroism of molecular aggregates: A tutorial.

Francesco Bertocchi1, Cristina Sissa1, Anna Painelli1

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|March 29, 2023
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Summary

This tutorial presents two methods for calculating circular dichroism (CD) spectra in chiral supramolecular assemblies. Both approaches yield equivalent results, simplifying the study of supramolecular chirality.

Keywords:
circular dichroismsupramolecular chirality

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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Chiral supramolecular assemblies can exhibit unique optical properties.
  • Calculating circular dichroism (CD) spectra for these systems is crucial for understanding their structure and function.
  • Non-chiral chromophores can form chiral assemblies, presenting a computational challenge.

Purpose of the Study:

  • To provide a tutorial on calculating CD spectra for chiral supramolecular assemblies.
  • To compare two distinct computational approaches for CD spectra calculation.
  • To validate the equivalence of these methods for various system sizes.

Main Methods:

  • Development and comparison of two alternative computational methods for CD spectra.
  • Derivation of explicit analytic expressions for CD response in a dimer model.
  • Numerical simulations for larger supramolecular systems.

Main Results:

  • Demonstration of the perfect equivalence between the two presented CD calculation approaches.
  • Analytic solutions for dimer systems confirm method consistency.
  • Numerical validation for larger assemblies reinforces the findings.

Conclusions:

  • The two presented methods offer reliable and equivalent pathways for calculating CD spectra of chiral supramolecular assemblies.
  • This work simplifies the approach for researchers studying supramolecular chirality.
  • The tutorial aims to facilitate entry for students and scientists into this research area.