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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. Clear insight into the molecular structure is obtained through analysis of the X-ray CD spectra.

SUBMITTER: Zhang Y

PROVIDER: S-EPMC5620991 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature

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

Zhang Yu Y Rouxel Jérémy R JR Autschbach Jochen J Govind Niranjan N Mukamel Shaul S

Chemical science 20170626 9

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 str ...[more]

PMID: 28989627

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