Vibrational optical activity: Comparison of theoretical and experimental results for (+)hyphen;(3R)hyphen;methylcyclohexanone

摘要

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 is reported for (+)hyphen;(3R)hyphen;methylcyclohexanone. Calculations were carried out using the fixed partial charge model of VCD and the atom dipole interaction model of ROA. Regions of detailed comparison have been remeasured in both VCD and ROA and confirm earlier results. The principal features of both VCD and ROA spectra are reproduced by the calculations and are interpreted on the basis of their constituent vibrational motions. Correlations and trends in both the VCD and ROA data, as well as between them, are discussed.