Some Ions of Hexamethylene Triperoxide Diamine - A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: hexamethylene triperoxide diamine, HMTD, peroxide explosives, explosives, density functional theory

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.

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Published
2022-03-03
How to Cite
Türker, L. (2022). Some Ions of Hexamethylene Triperoxide Diamine - A DFT Treatment. Earthline Journal of Chemical Sciences, 8(1), 1-12. https://doi.org/10.34198/ejcs.8122.112
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