ORGANIC QUANTUM CHEMISTRY .19. CALCULATION OF ELECTRONIC SPECTRA OF UNSATURATED KETONES

The ultraviolet spectra of a number of saturated and unsaturated aldehydes and ketones having various types of alkyl substitution patterns have been calculated using a modified Pariser-Parr method which allows for the inductive effect of the alkyl groups by a variable electronegativity approach. All singly and doubly excited configurations are included in the configuration interaction treatment. The agreement with experiment for π→π* transitions is good, but various problems are encountered and discussed with n→π* excitations. © 1968, American Chemical Society. All rights reserved.