Calculated structure, heat of formation and decomposition energetics of 1,3-dinitro-1,3-diazacyclobutane

Abstract

Using HF/6-31G* optimized geometries, the heat of formation of 1,3-dinitro-1,3-diazacyclobutane and the energetics of two possible composition reactions were computed by a nonlocal density functional procedure (deMon). ΔHf° and 25 °C is 351 cal/g; the N–NO2 dissociation energy is 36.6 kcal/mole, and the activation barrier for symmetrical ring fragmentation is 44.2 kcal/mole.