On the Stability of Peroxy Radical Cations-Importance of Positive Charge Delocalization-

Abstract

Computational Studies with have been carried out for a series of aliphatic and aromatic olefin radical cations and the corresponding peroxy radical cations that are formed by the reactions of the olefin radical cations with molecular oxygen. Careful analyses of the structures, the positive charges, and the spin distribution obtained have shown that the delocalization of the positive charge plays an important role in the stability of the peroxy radical cations.