The A Priori Prediction of Vibrational Circular Dichroism Spectra: a New Approach to the Study of the Stereochemistry of Chiral Molecules

A theory of Vibrational Circular Dichroism (VCD) has been developed by the author and implemented at the ab initio self- -consistent field (SCF) level of approximation. VCD spectra calculated from this theory for several small chiral organic molecules are in excellent overall agreement with experiment, when basis sets of adequate sophistication are used and when the ab initio SCF force fields are scaled following the procedure of Pulay and coworkers. VCD spectroscopy, together with a pri ori theoretical calculations, now affords a new technique for the study of the stereochemistry of chiral molecules