Some aminonitroethylenes and their interactions with each other – A DFT treatment

The main backbone of some explosive materials contains some of aminonitroethylenes in the embedded form such as 1,l -diamino-2,2-dinitroethylene (FOX-7). In the present study, cis, trans and geminal aminonitroethylenes and their mutual composites are considered within the constraints of density functional theory (DFT) mainly at the level of B3LYP/6-311++G(d,p). For the thermo chemical data also some thermo chemical recipes have been employed. At the level of B3LYP/6-311++G(d,p), all of the structures possess exothermic heat of formation values and also have favorable Gibbs free energy of formation values. The calculations reveal that they are electronically stable. Various quantum chemical data have been collected and discussed including UV-VIS spectra.