DFT Treatment of ANTA and Some of its Tautomers

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: ANTA, ANT, 3‐amino‐5-nitro‐1,2,4‐triazole, explosive, tautomerism, NICS


An insensitive explosive material, ANTA, and some of its prototropic tautomers have been considered within the constraints of density functional theory at the levels of B3LYP/6-311++G(d,p) and B3LYP/cc-PVTZ (partly). Various energetic, quantum chemical and spectral properties have been obtained and discussed. The NICS(0) values have been obtained and contemplated on them.


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How to Cite
Türker, L. (2021). DFT Treatment of ANTA and Some of its Tautomers . Earthline Journal of Chemical Sciences, 6(1), 23-36. https://doi.org/10.34198/ejcs.6121.2336