Interaction of FOX-7 and TNAZ – A DFT Treatment

Lemi Türker

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

PAGE NO: 1-9 – DOI: https://dx.doi.org/10.47204/EMSR.2.1.2021.1-9 

ABSTRACT 

FOX-7 and TNAZ are two insensitive high explosive materials. They possess C-NO₂ bonds but TNAZ also contains a nitramine linkage (N-NO₂). Presently, their 1:1 composite is considered at the molecular level within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Some geometrical, quantum chemical and spectral properties are obtained and discussed. The results indicate that the composite is stable and thermally favorable. The interaction results in narrowing of the interfrontier molecular orbital energy gap of the composite as compared to its components. Thus, it is expected that the composite should be more sensitive to impact stimulus in 1:1 component ratio.