Nitrogen analogs of TEX – A computational study

Download

1-s2.0-S2214914714000646-main.pdf

Date

2014-12

Author

Türker, Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

105
views

88
downloads

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 structures than TEX. Copyright © 2014, China Ordnance Society. Production and hosting by Elsevier B.V. All rights reserved.

Subject Keywords

TEX, Explosives, Nitramines, Cyclic amines, Aminals, DFT calculations

URI

https://hdl.handle.net/11511/51264

Journal

Defence Technology

DOI

https://doi.org/10.1016/j.dt.2014.07.001

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

On the Possibility of Autoxidation of TEX - A DFT Study Türker, Burhan Lemi; Varis, Serhat (2015-02-01) 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 powe...
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...
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...
Ab initio and DFT study on 1,4-dinitroglycoluril configurational isomers: cis-DINGU and trans-DINGU Türker, Burhan Lemi; Atalar, Taner (2006-09-01) cis-1,4-Dinitroglycoluril (1,4-dinitrotetrahydroimidazo[4,5-d]imidazole-2,5-(1H,3H)-dione, C4H4N6O6, known as DINGU in the literature) is an important explosive regarded as one of the potential ingredients for LOVA (low vulnerability ammunition) applications. However, there is no study concerning trans-DINGU, to the best of our knowledge. Thus, in the present study the structural and electronic properties of the configurational isomers of DINGU (cis- and trans-isomers) have been investigated by performing d...
Lightweight Block Ciphers Revisited: Cryptanalysis of Reduced Round PRESENT and HIGHT Ozen, Onur; Varici, Kerem; Tezcan, Cihangir; Kocair, Celebi (2009-07-03) Design and analysis of lightweight block ciphers have become more popular due to the fact that the future use of block ciphers in ubiquitous devices is generally assumed to be extensive. In this respect, several lightweight block ciphers are designed, of which PRESENT and HIGHT are two recently proposed ones by Bogdanov et al. and Hong et al. respectively. In this paper, we propose new attacks on PRESENT and HIGHT. Firstly, we present the first related-key cryptanalysis of 128-bit keyed PRESENT by introduci...

Citation Formats

L. Türker, “Nitrogen analogs of TEX – A computational study,” Defence Technology, pp. 328–333, 2014, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51264.