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

Loading...
Thumbnail Image

Date

1972

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

The 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.

Description

Author Institution: Department of Chemistry, Stanford University

Keywords

Citation