Some Ions of Hexamethylene Triperoxide Diamine - A DFT Treatment

Abstract

Hexamethylene triperoxide diamine (HMTD) is one of the peroxide type organic explosive which is sensitive to various stimuli including electrical charging. In the present study, within the restrictions of density functional theory at the level of B3LYP/6-311++G(d,p) some ionic forms of HMTD have been investigated. Its anionic and cationic forms considered all undergo decomposition. The monoanion form exhibited cleavage of two peroxide bonds and two C-H bonds whereas the monocation and dication forms show the rupture of O-CH2 bonds. Some quantum chemical properties and UV-VIS spectra of HMTD and the decomposed products were obtained and discussed.