Chiral population analysis: a real space visualization of X-ray circular dichroism.

ABSTRACT: The microscopic understanding of probing and controlling molecular chirality is of considerable interest. Numerous spectroscopic techniques are capable of monitoring molecular asymmetry and its consequences, ranging from the infrared to the X-ray regime. Resonant X-rays have long been used to investigate local atomic sites within molecules thanks to the localized nature of core electronic transitions. These techniques can be used to determine the extent to which chirality is a local versus a delocalized property. However, how to systematically partition dichroic contributions from the point of view of electronic structure simulations remains an open question. Here, we introduce the concept of chiral population analysis that connects chirality to the atomic orbital picture. In analog

SUBMITTER: Freixas VM 

PROVIDER: S-EPMC12343753 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature