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

2020

EJCS

Self Cite

1,3,3-Trinitroazetedine (TNAZ) is a powerful but insensitive energetic compound having C-NO2 and N-NO2 groups attached to a four-membered backbone. Aluminum powders are often added to explosives in order to have enhanced blast effect, etc. In the present study, aluminized TNAZ system is modeled for 1-3 Al atom(s) per TNAZ molecule within the restriction of density functional theory at the levels of UB3LYP/6-311++G(d,p) and UB3LYP/cc-PVDZ. Certain structural, physical and quantum chemical properties are obtained and discussed. The considered properties are found to be highly dependent on the multiplicity (thus the number of Al atoms present) of the composite systems considered. Also, calculated IR and UV-VIS spectra of the composites have been presented.

Section: Resultsmentioning

confidence: 99%

A DFT Treatment of Some Aluminized 1,3,3-Trinitroazetidine (TNAZ) Systems - A Deeper Look

2020

EJCS

Self Cite

“…Gallium may produce Ga 2 O and Ga 2 O 3 which yield heat energy of 340 and 1079 kJ/mol, respectively [49]. The interaction of gallium alone with FOX-7 has been published [50]. It has been found that gallium atom does not initiate any bond rupture.…”

Section: Resultsmentioning

confidence: 99%

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

2020

EJCS

Self Cite

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.

“…Kretschmer et al investigated the chemical stability, sensitivity and mechanical and explosive properties of mixtures of FOX-7 with paraffin, ethylene-propylene rubber (EPM) and the polyacrylate elastomer (Hy Temp) [18]. Interactions of FOX-7 with various elements are found in the literature [19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Effect of Copper on 1,1-Diamino-2,2-dinitroethene - A DFT Treatment

2020

EJCS

Self Cite

Interaction of 1,1-diamino-2,2-dinitroethene which is a well known explosive called FOX-7 and copper atom is investigated computationally in the form of 1:1 composite, at the levels of UB3LYP/6-31++G(d,p) and UB3LYP/LANL2DZ within the restrictions of density functional theory. Some geometrical, spectral and quantum chemical data have been obtained and discussed. The both levels of computational approach yield geometries in accord with each other but LANL2DZ basis set produced unreasonable charges for the atoms of the composite. However, both of the methods indicate that copper atom donates some electron population to the organic component meantime the nitro groups change their conformation by twisting about the C-NO2 bonds. Thus, the push-pull character of the system varies which should affect some of the explosive properties, beside the others.