The handedness of a supramolecular chiral aggregate is often assigned based on the sign of circular dichroism spectra, adopting the exciton chirality method. However, the method does not properly account for the nature of intermolecular interactions. We introduce a generalized picture on the use of the sign of chiral signals in determining the helicity of chiral aggregates, rooted in the exciton model, supported by TD-DFT results.
Supramolecular chirality: a caveat in assigning the handedness of chiral aggregates / Swathi, Swathi; Sissa, Cristina; Painelli, Anna; George Thomas, K. - In: CHEMICAL COMMUNICATIONS. - ISSN 1359-7345. - (2020). [10.1039/d0cc01922d]