Theoretical perspective on the reaction mechanism from arylpentazenes to arylpentazoles: new insights into the enhancement of cyclo-N5 production.

A thorough theoretical exploration of the formation mechanism of arylpentazole (cyclo-N5), the key precursor of cyclo-N5-, has been performed. Three arylpentazene conformers were found as intermediates, and one is crucial for cyclo-N5 production. By scrutinizing the complete reaction pathways and substituent effects, we propose a potential solution to the enhancement of cyclo-N5 yield.