Destructive effect of magnesium and calcium atoms on TEX

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10.1016-j.dt.2017.02.001.pdf

Date

2017-10

Author

Türker, Lemi

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The interaction of TEX (an explosive recently attracts attention) with Mg and Ca atom(s) has been investigated within the limitations of density functional theory at the level of B3LYP/6-311++G(d, p). The effect of Mg in 1:1 mol ratio is very drastic on TEX and one of the NO2 moieties is expelled as preform of nitrite ion. The second Mg atom in the composite (1: 2 mol ratio of TEX: Mg) shows balancing effect of the first Mg atom, thus no bond cleavage occurs but some distortions happen. As for the effect of calcium, in 1:1 and 1:2 (TEX: Ca) ratios nitramine bond cleavage(s) occur(s) drastically. Some structural and quantum chemical data are presented.

Subject Keywords

TEX, Magnesium, Calcium, Explosive, Structure, DFT calculations

URI

https://hdl.handle.net/11511/51465

Journal

Defence Technology

DOI

https://doi.org/10.1016/j.dt.2017.02.001

Collections

Department of Chemistry, Article

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Citation Formats

L. Türker, “Destructive effect of magnesium and calcium atoms on TEX,” Defence Technology, pp. 367–375, 2017, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51465.