Etude théorique de la structure et de la réactivité de l'anion du pentazole
Keyword(s):
"Abinitio" LCAO-SCF-MO calculations using the 4-31G basis set were carried out in order to study the supersystem [Formula: see text]. The three possible stable structures (azide ion + molecular nitrogen, pentazene ion, and pentazole ion) and their reactions paths were calculated. The pentazole anion is less stable than the reagents [Formula: see text], but much more stable than the pentazene anion; it could constitute a reasonable synthetic target. The activation energies of the different paths were compared with those of the neutral supersystem N5H.