Charged forms of amminonitroethylene isomers – A DFT study

1-Amino-2-nitroethylene is a push-pull type π-structure which may be embedded some potential systems such as FOX-7 explosive. The extent of push-pull effect may be different in the constitutional isomers of aminonitroethylene. Presently, mono and diions of cis, trans and geminal aminonitroethylenes have been investigated within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The collected data have revealed that all the structures considered possess exothermic heat of formation and favorable Gibbs free energy of formation values at the standard states. They are thermally favored and electronically stable with some exceptions, such as cis+2 case in which the initial dication turns into trans+2 during the repeated trials of structure optimization process. Various structural and quantum chemical data have been collected and discussed, including UV-VIS spectra.