AB-INITIO PREDICTION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISMSPECTRA OF CHIRAL NATURAL-PRODUCTS USING DENSITY-FUNCTIONAL THEORY - CAMPHOR AND FENCHONE

Density functional theory (DFT) is used to assign the vibrational unpo larized absorption and circular dichroism spectra of two monoterpenes: camphor and fenchone. Calculations are carried out using the hybrid f unctionals B3PW91 and B3LYP at the TZ2P and 6-31G basis set levels us ing direct analytical derivative methods and (for the calculation of a tomic axial tensors) GIAOs. B3PW91/TZ2P calculations are in best agree ment with experiment and provide the most convincing assignment of the spectra.