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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 B3 LYP/6-311 ++G(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 the effect of calcium, in1:1 and 1:2(TEX:Ca) ratios nitramine bond cleavage(s) occur(s) drastically. Some structural and quantum chemical data are presented.
The interaction of TEX (an explosive recently attracted attention) with Mg and Ca atom (s) has been investigated within the limitations of density functional theory at the level of B3 LYP / 6-311 ++ G (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 As for the effect of calcium, in1: 1 and 1: 2 (TEX: Ca) ratios nitramine bond cleavage occurs but some distortions happen. chemical data are presented.