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Destructive effect of magnesium and calcium atoms on TEX
2017
Defence Technology
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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/6-311þþG(d,p). The effect of Mg in 1:1 mol ratio is very drastic on TEX and one of the NO 2 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
doi:10.1016/j.dt.2017.02.001
fatcat:ffcpokv7o5gllglsyixm2fbrza