The Raman and Raman optical activity (ROA) spectra of (+)-(3R)-methylcyclohexanone in the 100-650-cm-1 region are assigned to 11 skeletal motions based on Raman studies and normal coordinate analysis of the parent compound and five specifically deuterated isotopomers. The origin of the three prominent bisignate ROA couplets observed in this region is explained in terms of chiral vibrational perturbation due to the presence of the methyl group which mixes the inherently achiral A′ and A″ skeletal modes of cyclohexanone. Molecular orbital intensity calculations using the Raman atomic polar tensor model for ROA show good agreement with experiment for the skeletal vibrations.
|Original language||English (US)|
|Number of pages||9|
|Journal||Journal of the American Chemical Society|
|State||Published - 1984|
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