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- Title
Effect of magnesium on FOX-7 and its tautomers-A DFT treatment.
- Authors
Türker, Lemi
- Abstract
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.
- Subjects
MAGNESIUM; DENSITY functional theory; TAUTOMERISM; QUANTUM chemistry; EXPLOSIVES
- Publication
Defence Technology, 2018, Vol 14, Issue 3, p179
- ISSN
2096-3459
- Publication type
Article
- DOI
10.1016/j.dt.2017.11.009