Mechanistic insights into photocatalytic nitrene transfer reactions of benzoyl azide in the presence of phosphoric acid

Abstract

Computational studies were carried out to shed light on the mechanism of photocatalytic nitrene transfer reactions of benzoyl azide in the presence of phosphoric acid. The formation of H-bonding complex of benzoyl azide with H₃PO₄ would be ready to undergo single electron reduction with excited *Ru(II) photocatalyst, followed by sequential proton transfer and N2 dissociation to give a key N-centered radical. The energy transfer mechanistic pathway leading to a protonated nitrenium species, however, might not be feasible. The formed N-radical resulting in different types of reactions with N-methylpyrrole and alkene, respectively, were also rationalized.