Unraveling the formation mechanism of subphthalocyanine. Density functional theory studies

Through several key steps including activation, oligomerization, dechlorination, cyclization, and ring closure, the subphthalocyanine (SubPc) macrocycle is finally generated from phthalonitrile along with the liberation of Cl2. Boron trichloride has been revealed to play a crucial role in the whole reaction route, not only as reagent and template but also as catalyst.225