Homolytic C-NO2 Bond Cleavage in Diaminodinitroethylene Isomers - A DFT Treatment

Abstract

Diaminodinitroethylene (DADNE) has three isomers including the well known geminal isomer, FOX-7. In the present study, the homolytic cleavage of one of the C-NO2 bonds of these isomers has been considered within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Transition states for that type of bond rupture are obtained. Various quantum chemical properties of the parent compounds and the decomposed systems are obtained, compared and discussed. Also the activation energies are calculated. The transition state originating from cis DADNE and the one from the geminal DADNE are found to be the most and least stable ones, respectively among the all.