From probing chirality to chirality transfer mechanisms at organic-inorganic interfaces

Chirality is a fundamental molecular property that plays a crucial role in biophysics and drug design. Our simulations demonstrate that X-ray Circular Dichroism (CD) can exploit the localized and element-specific nature of X-ray electronic transitions. X-ray CD therefore is more sensitive to local structures and the chirality probed with it can be referred to as local which in contrast to a conventional Optical CD probing the global molecular chirality. Inducing chiroptical activity into semiconductors is challenging due to difficulties of creating asymmetric crystal structures. We further explore chirality transfer in hybrid perovskite quantum dots capped with chiral ligands. Our atomistic modeling suggests the observed chirality transfer is best rationalized by a dipole – dipole coupling. To maximize the bulk effect, both strategic functionalization and limited conformationally degrees of freedom of the ligands are important for obtaining high-intensity nanomaterial chiroptical signatures through chirality transfer. These computational insights provide synthetic mechanistic guidelines towards improving chiroptical functionality in semiconductor nanomaterials.