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

Abstract

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.

Authors:
ORCiD logo [1];  [1]; ORCiD logo [2];  [3];  [1]
  1. Univ. of California, Irvine, CA (United States)
  2. Univ. at Buffalo, State Univ. of New York, Buffalo, NY (United States)
  3. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1390446
Report Number(s):
PNNL-SA-125728
Journal ID: ISSN 2041-6520; CSHCBM; 49640; KC0301050
Grant/Contract Number:
AC05-76RL01830
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemical Science
Additional Journal Information:
Journal Volume: 8; Journal Issue: 9; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Environmental Molecular Sciences Laboratory

Citation Formats

Zhang, Yu, Rouxel, Jeremy R., Autschbach, Jochen, Govind, Niranjan, and Mukamel, Shaul. X-ray circular dichroism signals: a unique probe of local molecular chirality. United States: N. p., 2017. Web. doi:10.1039/c7sc01347g.
Zhang, Yu, Rouxel, Jeremy R., Autschbach, Jochen, Govind, Niranjan, & Mukamel, Shaul. X-ray circular dichroism signals: a unique probe of local molecular chirality. United States. doi:10.1039/c7sc01347g.
Zhang, Yu, Rouxel, Jeremy R., Autschbach, Jochen, Govind, Niranjan, and Mukamel, Shaul. Mon . "X-ray circular dichroism signals: a unique probe of local molecular chirality". United States. doi:10.1039/c7sc01347g. https://www.osti.gov/servlets/purl/1390446.
@article{osti_1390446,
title = {X-ray circular dichroism signals: a unique probe of local molecular chirality},
author = {Zhang, Yu and Rouxel, Jeremy R. and Autschbach, Jochen and Govind, Niranjan and Mukamel, Shaul},
abstractNote = {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.},
doi = {10.1039/c7sc01347g},
journal = {Chemical Science},
number = 9,
volume = 8,
place = {United States},
year = {Mon Jun 26 00:00:00 EDT 2017},
month = {Mon Jun 26 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
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