A quantum-chemical study of 1,2,3,4,5,6,7,8-octaazanaphthalene and itsN-oxides

Calculations of hypothetical molecules of octaazanaphthalene and itsN-oxides were performed by the MNDO method with full geometry optimization. Probable decomposition reactions of these compounds were considered. Compounds with more pronounced alternation of charges on adjacent atoms were shown to be more thermodynamically favorable and thermally stable.