Comparison of Oxidative Powers of DADP and TATP - A DFT Treatise

Abstract

Diacetone diperoxide (DADP) and triacetone triperoxide (TATP) are very sensitive organic-peroxide type explosives which are easily synthesized. The present density functional treatment considers oxidative powers of DADP and TATP molecules based on comparison of their interactions with certain group II-metals at the level of B3LYP/6-311++G(d,p). Composite systems of DADP and TATP with Be, Mg and Ca have been considered. Although, in the case of beryllium composites, DADP and TATP and in the magnesium composite of DADP the organic component remains intact, Ca composites of DADP and TATP undergo ring rapture. Certain structural, electronic, quantum chemical and some spectral properties of the composites have been obtained and discussed.