Effect of magnesium on isomers of 1,2-diamino-1,2-dinitroethylenes – A DFT treatment

The cis and trans isomers of 1,2-diamino-1,2-dinitroethylene which might be extracted from FOX-7 structure are considered and have been investigated thoroughly within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Then their interactions with magnesium atom at the same level of theory have been considered. The collected data revealed that all the optimized structures considered have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. In all the cases the magnesium atom acquires positive charge indicating that some electron population has been conveyed to the organic partner. Various structural and quantum chemical data have been collected and discussed, including UV-VIS spectra.