Affiliation:
1. Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Abstract
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.
Reference31 articles.
1. Klapötke, T.M. (2011). Chemistry of high-energy materials. Berlin: De Gruyter.
2. Luka, E., Mnada, G.D., Mushi, I., Nathan, N., Hafidhi, S., Rugemalira, S.A., Babu, N.S., & Abdul, A.H. (2020). Design of new high energy density materials based on derivatives of 5-nitriminotetrazole: A DFT study of heats of formation energies, molecular structure and electronic structure. The International Journal of Analytical and Experimental Modal Analysis, 12(12), 91-101.
3. Stierstorfer, J., Tarantik, K.R., & Klapötke, T.M. (2009). New energetic materials: Functionalized 1-ethyl-5-aminotetrazoles and 1-ethyl-5-nitriminotetrazoles. Chem.-A Eur. J., 15(23), 5775-5792. https://doi.org/10.1002/chem.200802203
4. Klapötke, T.M., Stierstorfer, J., Tarantik, K.R., & Thoma, I.D. (2008). Strontium nitriminotetrazolates – Suitable colorants in smokeless pyrotechnic compositions. ZAAC, 634(5), 2777-2784. https://doi.org/10.1002/zaac.200800171
5. Fischer, N., Klapötke, T.M., Piercey, D., Scheutzow, S., & Stierstorfer, J. (2010). Diaminouronium nitriminotetrazolates – Thermally stable explosives. ZAAC, 636(13-14), 2357-2363. https://doi.org/10.1002/zaac.201000231