On the Possibility of Autoxidation of TEX - A DFT Study

Türker, Burhan Lemi
Varis, Serhat
TEX is an explosive with interesting isowurtzitane cage structure. It exhibits successful explosion performance and good sensitivity. Herein, the tendency of TEX to form hydroperoxide structure under storage conditions was examined by density functional treatment. Additionally the possible decomposition products of the hydroperoxides were investigated. Moreover, the detonation performance values for TEX itself and two isomeric hydroperoxide derivatives were calculated. Detonation products and explosive power index values were investigated and the effect of O-2 molecule on sensitivity and detonation properties was studied.


On the Possibility of Endohedrally Helium-doped TEX - A DFT Treatment
Türker, Burhan Lemi (Wiley, 2018-10-02)
TEX is a caged, nitramine type explosive material. To envisage the response of its bonds against stretching, an inert atom, helium, is doped into interior cavity of TEX molecule. Density functional theory at the level of B3LYP/6-31++G(d,p) was employed to investigate some physicochemical and quantum chemical properties of the helium-doped TEX (He@TEX) and compared with TEX and TEX+He composite systems. The result of helium doping caused swelling of TEX cage but no bond rupture occurred. The doped helium ato...
Nitrogen analogs of TEX – A computational study
Türker, Lemi (Elsevier BV, 2014-12)
TEX, a well-known nitramine type explosive, has been subjected to centric perturbations by replacing its etheric (acetal) oxygens with nitrogen atoms one by one. The structural features, stabilities and IR and UV-VIS spectra of new structures formed are investigated. For this purpose, density functional theory has been employed at the B3LYP/6-31G (d,p) and B3LYP/6-311G(d) levels. In general the calculations revealed that the oxygenenitrogen replacement resulted in more energetic but less sensitive struct...
Instability of CL-20 exposed to the effects of alpha-particle
Türker, Burhan Lemi (2015-07-01)
Within the constraints of density functional theory, (B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p)), it is shown that 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtizane (CL-20) is unstable in the presence of an alpha-particle which transfers its charge causing the cage structure of CL-20 to be destroyed. Structural factors responsible for such a destruction are investigated. It has been found that removal of a single NO2 group from the 5- or 6-membered ring of CL-20 causes cage destruction in the dication...
Destructive effect of magnesium and calcium atoms on TEX
Türker, Lemi (Elsevier BV, 2017-10)
The interaction of TEX (an explosive recently attracts attention) with Mg and Ca atom(s) has been investigated within the limitations of density functional theory at the level of B3LYP/6-311++G(d, p). The effect of Mg in 1:1 mol ratio is very drastic on TEX and one of the NO2 moieties is expelled as preform of nitrite ion. The second Mg atom in the composite (1: 2 mol ratio of TEX: Mg) shows balancing effect of the first Mg atom, thus no bond cleavage occurs but some distortions happen. As for the effect of...
A Trigonometric Approach to a Limiting Law on Detonation Velocity
Türker, Burhan Lemi (2012-01-01)
Detonation velocity is an important characteristics of explosive compounds. Presently, to get some insight about the detonation velocity, a novel trigonometric model has been suggested first in 2-dimensional form and then extended to 3-dimension. In the 2D-form the detonation velocity is considered to be a function of the total energy and a newly defined "angle of detonation", Q, of an explosive molecule. The angle of detonation velocity is also shown to be a nonlinear function of the total energy. In the 3...
Citation Formats
B. L. Türker and S. Varis, “On the Possibility of Autoxidation of TEX - A DFT Study,” PROPELLANTS EXPLOSIVES PYROTECHNICS, pp. 81–87, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56797.