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Destructive effect of magnesium and calcium atoms on TEX
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 fordoi:10.1016/j.dt.2017.02.001 fatcat:ffcpokv7o5gllglsyixm2fbrza