Interaction of 1,1-Diamino-2,2-Dinitroethylene and Gallium - DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: 1,1-diamino-2,2-dinitroethylene, FOX-7, gallium, DFT, explosive


1,1-diamino-2,2-dinitroethylene, commonly known as FOX-7, is an insensitive pull-push type explosive of nitramine class. Aluminized FOX-7, depending on its Al content and multiplicity was found to be susceptible to decomposition. Gallium atom, a third group element below Al, also has an open shell electronic configuration. The present study considers FOX-7+nGa composites (n:1-3) and within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p) it has been found that gallium atom does not initiate any bond rupture. However, certain distortions in bond lengths and angles occur which might have some effect on the ballistic properties of FOX-7. Certain geometrical, quantum chemical and energy values of the composites as well as some spectral properties are presented.


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How to Cite
Türker, L. (2019). Interaction of 1,1-Diamino-2,2-Dinitroethylene and Gallium - DFT Treatment . Earthline Journal of Chemical Sciences, 2(2), 271-291.