X-ray circular dichroism signals: a unique probe of local molecular chirality

Zhang, Yu; Rouxel, Jeremy R.; Autschbach, Jochen; Govind, Niranjan; Mukamel, Shaul

doi:10.1039/c7sc01347g

X-ray circular dichroism signals: a unique probe of local molecular chirality

Journal Article · Mon Jun 26 00:00:00 UTC 2017 · Chemical Science

DOI:https://doi.org/10.1039/c7sc01347g· OSTI ID:1390446

^[1]; Rouxel, Jeremy R. ^[1]; ^[2]; Govind, Niranjan ^[3]; Mukamel, Shaul ^[1]

Univ. of California, Irvine, CA (United States)
Univ. at Buffalo, State Univ. of New York, Buffalo, NY (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Core-resonant circular dichroism (CD) signals are induced by molecular chirality and vanish for achiral molecules and racemic mixtures. The highly localized nature of core excitations makes them ideal probes of local chirality within molecules. Simulations of the circular dichroism spectra of several molecular families illustrate how these signals vary with the electronic coupling to substitution groups, the distance between the X-ray chromophore and the chiral center, geometry, and chemical structure. As a result, clear insight into the molecular structure is obtained through analysis of the X-ray CD spectra.

View Accepted Manuscript (DOE)

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1390446

Report Number(s):: PNNL-SA--125728; 49640; KC0301050

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 9 Vol. 8; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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