VIBRATIONAL CIRCULAR DICHROISM AND FIXED PARTIAL CHARGE CALCULATIONS AND MONOTERPENES
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Date
1981
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Ohio State University
Abstract
The vibrational circular dichroism (VCD) of several monoterpenes has been calculated using the consistent force field, fixed partial charge method. In the case of menthene, limonene, and menthenol good agreement was found between the calculated and experimental VCD for the lowest energy conformer. As previously predicted by Polavarapu, Diem and Nafie, the VCD was shown to be dominated by $CH_{2}$ stretching modes. The relative phase of these modes was dependent on the substituent being axial or equatorial and consequently the overall phase of the VCD was seen to be conformationally sensitive. This calculational model was also applied to carvone, puleqone and methol but had less success due in part to the approximate force field. These results serve to support the applicability of the FPC model to VCD in the CH stretching region when conservative spectra are observed.
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