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

Lemi Türker

doi:10.34198/ejcs.5121.87103

Abstract

Interaction of 1,1-diamino-2,2-dinitroethylene with nAl+mGa (n,m:1,2) admixture has been investigated within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p). Various multiplicity states arise for the composites due to the open-shell ground state electronic configurations of Al and Ga atoms. The composites are electronically stable, thermodynamically exothermic and have favorable Gibbs’ free energy of formation values. Various quantum chemical properties have been obtained and discussed. The calculated UV-VIS spectra indicate that some of the composites are infrared absorbing systems beyond 700 nm.

Highlights

FOX-7, chemically 1,1-diamino-2,2-dinitroethylene and abbreviated as DADE or DADNE, is an insensitive high explosive [1]
Interaction of 1,1-diamino-2,2-dinitroethylene with nAl+mGa (n,m:1,2) admixture has been investigated within the constraints of density functional theory at the level of UB3LYP/6-311++G(d,p)
The initial structural optimizations of all the structures leading to energy minima have been achieved by using MM2 method followed by semi-empirical PM3 self-consistent fields molecular orbital (SCF MO) method [37, 38] at the restricted level [39, 40]

Summary

Introduction

FOX-7, chemically 1,1-diamino-2,2-dinitroethylene and abbreviated as DADE or DADNE, is an insensitive high explosive [1]. Keywords and phrases: 1,1-diamino-2,2-dinitroethylene, FOX-7, DADNE, aluminum, gallium, DFT. FOX-7 is a novel insensitive high-energy material exhibiting good thermal stability and low sensitivity. It possesses excellent application performance among the solid propellants and insensitive ammunitions. FOX-7 has been shown to possess many polymorphic forms of such as α- and β-forms. Some aluminized FOX-7 compositions were reported [30, 31]. Some molecular orbital calculations were reported on aluminized FOX-7 [32,33,34,35]. In the present article composites which are composed of 1,1-diamino-2,2dinitroethylene, aluminum and gallium have been considered computationally

Method of Calculation

Results and Discussion

C Doublet

Conclusion