MAGNETIC CIRCULAR DICHROISM OF THE SINGLET n−Π∗n-\Pi^{*} TRANSITION OF SATURATED KETONES: CALCULATION OF STRUCTURAL EFFECTS FOR METHYLCYCLOHEXANONES

Author Institution: Department of Chemistry, Stanford UniversityThe structural part of the MCD of the $n-\Pi^{*}$ transition for equatorially substituted methyl cyclohexanones have been calculated using CNDO/S wave functions. The calculated magnetic rotational strengths are in reasonable agreement with experimental values referenced to cyclohexanone. These results are interpreted in terms of permanent moments and the variations in the transition moment parallel to the lone pair orbital. The connection between vibrational analysis and the MCD spectra of ketones and the origin dependence problem are to be discussed briefly