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Volume 1 – Issue 2 – 2020

Effect of Magnesium on FOX-7+TNAZ Composite – A DFT Treatise

Lemi Türker

Middle East Technical University, Department of Chemistry, Üniversiteler,
Eskişehir Yolu No:1, 06800, Çankaya/Ankara, (TURKEY)

PAGE NO: 75-83


In the present computational study, the 1:1 binary composite of FOX-7 and TNAZ system and the effect of magnesium on it have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). The composites with and without magnesium are found to be electronically stable. Thermo chemically they have exothermic heat of formation and favorable free energy of formation values. The data reveal the striking effect of Mg such that narrowing of the frontier molecular orbitals occurs which should cause the increased sensitivity to impact stimulus. Some geometrical, quantum chemical and spectral data also have been harvested and discussed.