Computational insights into the dual reactivity of 1,2,3,4-tetrazole: a metalloporphyrin-catalyzed click reaction and denitrogenative annulation

The mechanism and origins of chemoselectivities of Mn- and Fe-porphyrin catalyzed click reactions and denitrogenative annulation between 1,2,3,4-tetrazole and phenylacetylene have been studied by density functional theory (DFT) calculations.