Diagonally Compressed TNAZ - A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: TNAZ, 1,3,3-trinitroazetidine, explosive, impact sensitivity, DFT


TNAZ is an insensitive explosive material having a 4-membered azetidine ring system which has three nitro groups substituted, one of them is a nitramine type. In the present density functional treatise at the level of B3LYP/6-311++G(d,p), the 4-membered ring of TNAZ is compressed diagonally either along the X- or Y-axis direction. Various properties (including energies, quantum chemical and spectral etc.) in the perturbed systems have been searched and discussed.


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How to Cite
Türker, L. (2021). Diagonally Compressed TNAZ - A DFT Treatment. Earthline Journal of Chemical Sciences, 6(1), 65-84. https://doi.org/10.34198/ejcs.6121.6584