Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism.

ABSTRACT: Resolving molecular chirality on the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray circular dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and a global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral c

SUBMITTER: Khanna A 

PROVIDER: S-EPMC12598926 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature