1,3,5-Triamino-2,4,6-trinitrobenzene and Magnesium Interaction-A DFT Treatment

1,3,5-Triamino-2,4,6-trinitrobenzene, known as TATB, is an insensitive energetic material. On the other hand, certain metals like Al, Mg etc., are often involved in formulation of certain ammunition to increase the heat output of the composite. In the present study, the interaction of TATB and magnesium is considered in TATB+Mg and TATB+2Mg composites within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The magnesium component disturbs TATB molecule mainly conformationally without causing any bond rupture. The composite formation is favorable, exothermic and they are electronically stable. As the magnesium content increases, the composites become more sensitive to impulse stimulus. Certain physicochemical, quantum chemical and spectral data are collected and discussed.