Interaction of magnesium or zinc with aminodinitroethylenes – DFT treatment
Abstract
Aminodinitroethylenes are pull-push type structures isoconjugate with alternant hydrocarbon anions. They constitute substructures of various potent explosive molecules. Presently, aminodinitroethylenes and their magnesium and zinc composites have been investigated thoroughly within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). The collected data have revealed that the optimized structures of them have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including UV-VIS spectra. The data reveal that in the composites some electron population transfers from the inorganic to the organic components occur so that the zinc atom causes the rupture of N-H bond of structure-A.
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