VIBRATIONAL OPTICAL ACTIVITY CALCULATIONS FOR (+)-(3R)-METHYLCYCLOHEXANONE

1. P. L. Prasad and L. A. Nafie, J. Chem. Phys. 70, 5882 (1979). 2. J. A.. Schellman, J. Chem. Phys. 58, 2882 (1973). 3. L. A. Nafie and T. H. Walnut, Chem. Phys. Lett. 49, 441 (1977).Author Institution:A comparison of theoretical to experimental results of vibrational circular dichroism (VCD) in the CH stretching region and Raman optical activity (ROA) in selected lower frequency modes will be reported. The ROA calculations employ the atom dipole interaction (ADI) $model^{1}$ while the VCD calculations use the fixed partial charge (FPC) $model^{2}$ and the localized molecular orbital (LMO) $model^{3}$. Correlations and trends in the VCD and ROA data will be discussed