| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5012103 | Defence Technology | 2017 | 9 Pages |
Abstract
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 1:1Â 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 (1:2Â 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.
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Authors
Lemi Türker,