Destructive effect of magnesium and calcium atoms on TEX

Defence Technology

关键词: TEX;    Magnesium;    Calcium;    Explosive;    Structure;    DFT calculations;   

DOI  :  10.1016/j.dt.2017.02.001

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown