Atomic Contributions to the Optical Rotation Angle as a Quantitative Probe of Molecular Chirality
Rama K. Kondru,
Peter Wipf,
David N. Beratan
Chiral molecules are characterized by a specific rotation angle,
the angle through which plane-polarized light is rotated on passing
through an enantiomerically enriched solution. Recent developments in
methodology allow computation of both the sign and the magnitude of
these rotation angles. However, a general strategy for assigning the
individual contributions that atoms and functional groups make to the
optical rotation angle and, more generally, to the molecular chirality
has remained elusive. Here, a method to determine the atomic
contributions to the optical rotation angle is reported. This approach
links chemical structure with optical rotation angle and provides a
quantitative measure of molecular asymmetry propagation from a center,
axis, or plane of chirality.
Department of Chemistry, University of Pittsburgh, Pittsburgh, PA
15260, USA.
