ABSOLUTE STEREOCHEMISTRY OF CHIRAL MOLECULES FROM AB-INITIO THEORETICAL AND EXPERIMENTAL MOLECULAR OPTICAL ROTATIONS

Optical rotations of a diverse set of chiral molecules have been calcu lated 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 re asonable agreement. It is thus suggested that the ab initio optical ro tations provide a convenient alternative approach Ca determine the abs olute stereochemistry of chiral molecules. A group of molecules has al so been identified where the sign of optical rotation predicted for a given configuration is at variance with the literature assignments, an d further investigations are needed.