Interaction of TATP with Some Group II Metals - A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: TATP, triacetone triperoxide, explosive, beryllium, magnesium, calcium


Triacetonetriperoxide (TATP) is a very sensitive organic peroxide type explosive which attracts the attention of terrorist groups due to its easy synthesis. The present density functional treatment considers the interaction of TATP molecule with certain group II metals at the level of B3LYP/6-311+G(d,p). Composite systems of TATP and Be, 2Be, Mg and Ca have been considered. Although, in the case of beryllium composites TATP molecule remains intact, in its Mg and Ca composites the rupture of the ring (even in 1:1 composite) occurs. Certain structural, electronic, quantum chemical and some spectral properties of the composites have been obtained and discussed.


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How to Cite
Türker, L. (2021). Interaction of TATP with Some Group II Metals - A DFT Treatment. Earthline Journal of Chemical Sciences, 7(1), 1-16.