AB INITIO MOLECULAR OPTICAL ROTATIONS

Author Institution: Department of Chemistry, Vanderbilt UniversityOptical rotations of different chiral molecules have been calculated ab initio and compared to the corresponding experimental values, for the first time. All of the calculations were done at the Hartree-Fock level. The predicted sign of optical rotation for a given absolute configuration is found to be in agreement with that established in The literature. The predicted magnitudes of optical rotations, in a majority of the cases are found to compare favorably with the experimental values