VIBRATIONAL CIRCULAR DICHROISM OF 3-METHYL CYCLOHEXANONE
MetadataShow full item record
Publisher:Ohio State University
In an effort to explore the conformational analysis potential of VCD, we have performed an extensive search for the stable conformers of 3-methyl cyclohexanone using both the Warshel-Lifson (CFF) and Allinger (MMI) force fields. The resultant minimum energy geometries were employed in fixed partial charge force constants and CNDO calculated charges. These results will be compared with FPC calculations using a valence force field optimized for cyclohexanone. In addition, the effects of different methods of obtaining effective charges have been studied. Consistent with our low temperature VCD results a satisfactory fit to the CH stretching VCD has been found for the lowest energy geometry which is a chair conformation with an equatorial methyl group. The VCD of the mid-ir CD and CH bending modes will also be discussed.
Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.