Isomers and tautomers of aminonitroethylenes – A DFT study

Aminonitroethylene isomers and their 1,3- and 1,5-proton tautomers are considered within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). Aminonitroethylene is a part of the well known explosive FOX-7 which is characterized with a pull-push type resonance. All the structures considered possess thermodynamically exothermic heat of formation values are, electronically stable, and have favorable Gibbs’ free energy of formation values at the standard states. Various quantum chemical properties, including IR and UV-VIS spectra, the HOMO and LUMO energies etc., have been obtained and discussed.