Some dinitramines from tetraaminoethylene and their interactions with magnesium – DFT study

Certain isomeric dinitramines derived from tetraaminoethylene have been designed which possess an embedded push-pull type conjugated system(s) operative in different extents which may attract attention as an insensitive high energy materials. Those structures and their magnesium composites have been investigated within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p). The results indicate that the dinitramines considered are exothermic and favorable in terms of Hº and Gº values. However, their magnesium composites are not all stable, (two of them decompose) and Mg atom acquires some positive charge in each case. Various structural, quantum chemical and UV-VIS spectral data are collected and discussed.