Theoretical Studies on N-O or N-N Bond Formation from Aryl Azide Catalyzed by Iron(II) Bromide Complex

DFT calculations have been carried out to study the reaction mechanism on N-O or N-N bond formation from aryl azide catalyzed by iron(II) bromide complex. A favorable reaction pathway is proposed to account for the construction of the core structure of 2H-indazoles or 2,1-benzisoxazoles.