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

A thorough theoretical exploration of the formation mechanism of arylpentazole ( cyclo -N 5 ), the key precursor of cyclo -N 5 − , has been performed. Three arylpentazene conformers were found as intermediates, and one is crucial for cyclo -N 5 production. By scrutinizing the complete reaction pathways and substituent effects, we propose a potential solution to the enhancement of cyclo -N 5 yield. A thorough theoretical exploration of the formation mechanism of arylpentazole ( cyclo -N 5 ), the key precursor of cyclo -N 5 − , has been performed.