Some Tautomers of 5-Nitriminotetrazole - A DFT Study

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: 5-nitriminotetrazole, explosives, tautomers, density functional


Tetrazole compounds having high-nitrogen content, thermal and kinetic stability are usually desired energetic materials. In the present study, various proton tautomers of 5-nitriminotetrazole, including 1,3-types and others, have been investigated within the constraints of density functional theory at the level of B3LYP/6-31++G(d,p). Some structural, spectral, physico chemical and quantum chemical data have been collected and discussed.


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How to Cite
Türker, L. (2022). Some Tautomers of 5-Nitriminotetrazole - A DFT Study. Earthline Journal of Chemical Sciences, 8(2), 241-255.