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

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10.1016j.dt.2017.11.009.pdf

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2018-06-01

Author

Türker, Burhan Lemi

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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

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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.