Arylpentazoles with surprisingly high kinetic stability

Abstract

The more-than-one-century-old arylpentazoles can only be used in situ in generating the pentazole anion due to their unfavourable kinetic stability. We successfully increased the N₂-leaving barrier to reach hitherto the highest value of 40.83 kcal mol⁻¹ at the CBS-QB3 level via a newly proposed co-stabilization method, making the broader applications of arylpentazoles feasible.