4-31G ab initio and MNDO semi-empirical calculations on bicyclic CN7– and N8 species, and n.m.r. and i.r. studies on 15N-labelled CN7–

Abstract

Hepta-azapentalene anion and octa-azapentalene are predicted by both 4-31G ab initio and MNDO semi-empirical calculations to be true minima on the CN₇^– and N₈ potential hypersurfaces, respectively; ¹⁵N scrambling from labelled 5-azidotetrazole anion is shown to occur by ¹⁵N n.m.r. and i.r. spectroscopy, all data pointing to the involvement of the bicyclic CN₇^– intermediate.