Optical rotations of a diverse set of chiral molecules have been
calculated ab initio. In a majority
of the molecules considered, the signs of the calculated optical
rotations are in agreement with those of the
corresponding experimental observations, and the magnitudes are in
reasonable agreement. It is thus suggested
that the ab initio optical rotations provide a convenient alternative
approach to determine the absolute
stereochemistry of chiral molecules. A group of molecules has also
been identified where the sign of optical
rotation predicted for a given configuration is at variance with the
literature assignments, and further
investigations are needed.
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