Charged Forms of 2,6-Dinitro-1-oxidopyridin-1-ium-3,5-diamine - A DFT Treatment

  • Lemi Türker Department of Chemistry, Middle East Technical University, Üniversiteler, Eskişehir Yolu No: 1, 06800 Çankaya/Ankara, Turkey
Keywords: DADNPO, 3,5-diamino-2,6-dinitropyridine-N-oxide, 2,6-dinitro-1-oxidopyridin-1-ium-3,5-diamine, explosives, electrostatic charging


The titled structure possesses many electron donating and attracting groups and should have push-pull type character. Its constitutional isomer, 2,6-diamino-3,5-dinitropyridine-N-oxide is a heat-resistant explosive material. In the present article, the charged forms of the titled structure have been investigated within the constraints of density functional theory at the level of UB3LYP/6-31++G(d,p). The calculations have revealed that it is electronically less stable than its isomer, 2,6-diamino-2,5-dinitropyridine-N-oxide. Some structural, electronic, quantum chemical and spectral behavior of ±1, ±2 type ions of it are considered presently.


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How to Cite
Türker, L. (2021). Charged Forms of 2,6-Dinitro-1-oxidopyridin-1-ium-3,5-diamine - A DFT Treatment. Earthline Journal of Chemical Sciences, 7(1), 17-34.