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

Author:

Türker Lemi

Abstract

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.

Publisher

Earthline Publishers

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Comparison of Oxidative Powers of DADP and TATP - A DFT Treatise;Earthline Journal of Chemical Sciences;2021-12-09

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