Open AccessInteraction of 1,1-Diamino-2,2-Dinitroethylene and Gallium - DFT Treatment
Author(s) -
Lemi Türker
Publication year - 2019
Publication title -
earthline journal of chemical sciences
Language(s) - English
Resource type - Journals
ISSN - 2581-9003
DOI - 10.34198/ejcs.2219.271291
Subject(s) - gallium , explosive material , density functional theory , multiplicity (mathematics) , materials science , atom (system on chip) , bond length , bond energy , decomposition , computational chemistry , chemistry , crystallography , molecular physics , molecule , metallurgy , geometry , mathematics , organic chemistry , crystal structure , computer science , embedded system
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.