Pl. Polavarapu et Dk. Chakraborty, ABSOLUTE STEREOCHEMISTRY OF CHIRAL MOLECULES FROM AB-INITIO THEORETICAL AND EXPERIMENTAL MOLECULAR OPTICAL ROTATIONS, Journal of the American Chemical Society, 120(24), 1998, pp. 6160-6164
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.