Determination of the structure of chiral molecules using ab initio vibrational circular dichroism spectroscopy.
We discuss the theoretical prediction of vibrational circular dichroism (VCD) spectra using ab initio density functional theory (DFT) and the application of this methodology to the determination of the absolute configurations and conformations of chiral molecules.
Stephens
P J
PJ
Department of Chemistry, University of Southern California, Los Angeles, CA 90089-0482, USA. stephens@chem1.usc.edu
Devlin
F J
FJ
D002942:Circular Dichroism; D015394:Molecular Structure; D013237:Stereoisomerism; D014732:Vibration