Calculations on the photodissociation of acetone

CNDO/2 approximate molecular orbital calculations were performed on the ground and excited states of acetone. A possible reaction pathway for the photodissociation was investigated by calculating the energy of the 3πσ* state as a function of the carbon-carbon internuclear distance. The results suggest that as the dissociation progresses the methyl group appears to “roll-off” around the oxygen atom.