Effect of magnesium on FOX-7 and its tautomers-A DFT treatment

Download

10.1016j.dt.2017.11.009.pdf

Date

2018-06-01

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

177
views

152
downloads

FOX-7 and its cisoid and transoid 1,5-tautomers as well as magnesium composites of all have been investigated quantum chemically within the restrictions of density functional theory (B3LYP/6-311++G(d,p)). Certain physico-chemical and quantum chemical properties, energies, stabilities, calculated IR and UV-VIS spectra are discussed. The influence of magnesium atom is investigated. It has been found that in FOX-7 composites the magnesium is not a silent ingredient, but interacts with the organic constituents. (C) 2017 Published by Elsevier Ltd.

Subject Keywords

FOX-7, DADNE, Explosives, DFT calculations, Tautomerism, Magnesium, DADE

URI

https://hdl.handle.net/11511/49808

Journal

DEFENCE TECHNOLOGY

DOI

https://doi.org/10.1016/j.dt.2017.11.009

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Effect of hydrogenation on B/Si(001)-(1 x 2) Cakmak, M.; Mete, E.; Ellialtıoğlu, Süleyman Şinasi (Elsevier BV, 2007-09-15) Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the effect of hydrogenation on the atomic geometries and the energetics of substitutional boron on the generic Si(001)-(1 x 2) surface. For a single B atom substitution corresponding to 0.5 ML coverage, we have considered two different sites: (i) the mixed Si-B dimer structure and (ii) boron substituting for the second-layer Si to form Si-B back-bond structure, which is energetically more favo...
Effect of hydrogen ion-exchange capacity on activity of resin catalysts in tert-amyl-ethyl-ether synthesis Boz, N; Doğu, Timur; Murtezaoglu, K; Dogu, G (Elsevier BV, 2004-08-10) Activities of ion-exchange resin catalysts, having different hydrogen exchange capacities ranging between 5.1 and 1.3 meq H+/g, on the etherification reactions of 2M1B (2-methyl-1-butene) and 2M2B (2-methyl-2-butene) with ethanol were experimentally tested in a fixed bed reactor. These catalysts were prepared by the heat treatment of Amberlyst-15 catalysts at 220 degreesC at different durations of time and also by the synthesis of sulfonated styrene divinyl benzene cross-linked resins. Activity of these cat...
Structural and electronic properties of defected carbon nanocapsules Pekoez, Rengin; Erkoç, Şakir (2007-06-01) Structural and electronic properties of defected carbon nanocapsule systems have been investigated theoretically by performing semi-empirical molecular orbital and density functional theory methods. Geometries of the structures have been optimized by applying PM3 level of calculations within restricted Hartree Fock formalism and electronic information have been obtained by applying B3LYP level of density functional theory calculation using 3-21G basis set. The studied systems include (5,5) and (9,0) single-...
Effect of vanadium on atomic ordering characteristics and anti-phase boundary energies of B2-FeCo alloys AYKOL, Muratahan; Mehrabov, Amdulla; Akdeniz, Mahmut Vedat (Elsevier BV, 2010-05-01) Effect of V on the energetical and structural characteristics of atomic ordering processes of B2-FeCo intermetallics have been investigated via electronic theory of multi-component alloys combined with Monte Carlo (MC) simulations. Emphasis has been placed on the variation of anti-phase boundary (APB) energies with V content and temperature to establish a relationship between ductility and atomic ordering characteristics of (FeCo)(100-x)V(x) (x = 0-5 at%) alloys. It was shown that APB energies are highly af...
Activation of light alkanes on pure and Fe and Al doped silica clusters: A density functional and ONIOM study

Fellah, Mehmet Ferdi; Önal, Işık (2007-01-01)

C-H bond activation was studied by use of density functional theory (DFT) and ONIOM calculations as implemented in Gaussian 2003 at the B3LYP level utilising 6-31G* as the basis set for Si, Al, and Fe atoms and 3-21G** as the basis set for O and H atoms. Relative energy profiles were determined for pure silica modeled by a Si7O21 cluster and Fe and Al doped silica clusters via coordinate driving calculations. The activation barriers for C-H bond activation of methane and ethane decrease with the substitutio...

Citation Formats

B. L. Türker, “Effect of magnesium on FOX-7 and its tautomers-A DFT treatment,” DEFENCE TECHNOLOGY, pp. 179–187, 2018, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/49808.