Atomic Contributions to the Optical Rotation Angle as a Quantitative Probe of Molecular Chirality

Science  18 Dec 1998:
Vol. 282, Issue 5397, pp. 2247-2250
DOI: 10.1126/science.282.5397.2247

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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.

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