Some Trinitroazetidine Isomers - A DFT Treatment

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


The present study considers some trinitroazetidine isomers within the realm of density functional theory (B3LYP/6-311++G(d,p)). One of the isomers considered is 1,3,3-trinitroazetidine (TNAZ) which is the well known insensitive high energy explosive material. Various structural, energetic, quantum chemical and spectral properties of the isomers have been harvested and discussed. Some of the isomers have nitramine bonds and some possess only C-NO2 bonds. The results indicate that the nitramine moiety somewhat destabilizes the structure electronically but increases the impact insensitivity.


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How to Cite
Türker, L. (2021). Some Trinitroazetidine Isomers - A DFT Treatment. Earthline Journal of Chemical Sciences, 6(1), 85-98.