DFT Studies of Regioselectivity on Bond Cleavage Reaction of Methylenecyclobutanone Radical Cations

Abstract

The scan calculations with DFT methods were carried out for the parent and dianisyl derivatives of methylenecyclobutanone radical cation. It is suggested that 2,2-dianisyl-3,3-dimethylcyclobutanone radical cation cleaves in the C2-C3 bond, while the C1-C2 bond cleavage is basically favorable to the parent methylenecyclobutanone radical cation.